CAS 156755-35-0

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CHEMISTRY

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BUILDING BLOCK

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Chemistry

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Also known as: 156755-35-0, Benzoic acid,3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-,methyl ester, Schembl1354912, Zinc34556801, Akos015901566, Ac-23941

Molecular Formula

C₃₀H₃₇NO₃

Molecular Weight

459.6 g/mol

InChI Key

YRJYQILAWNHFTB-HHHXNRCGSA-N

1 2D Structure

CAS 156755-35-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxybenzoate

2.1.2 InChI

InChI=1S/C30H37NO3/c1-22(2)31(23(3)4)19-18-27(25-14-10-7-11-15-25)28-20-26(30(32)33-5)16-17-29(28)34-21-24-12-8-6-9-13-24/h6-17,20,22-23,27H,18-19,21H2,1-5H3/t27-/m1/s1

2.1.3 InChI Key

YRJYQILAWNHFTB-HHHXNRCGSA-N

2.1.4 Canonical SMILES

CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)OCC3=CC=CC=C3)C(C)C

2.1.5 Isomeric SMILES

CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)OCC3=CC=CC=C3)C(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156755-35-0

2. Benzoic Acid,3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-,methyl Ester

3. Schembl1354912

4. Zinc34556801

5. Akos015901566

6. Ac-23941

7. Cs-14151

8. 755b350

9. Methyl (r)-4-benzyloxy-3-(3-diisopropylamino-1-phenylpropyl)-benzoate

10. Methyl(r)-4-benzyloxy-3-(3-diisopropylamino-1-phenylpropyl)-benzoate

11. 3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-benzoic Acid Methyl Ester

12. 3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-benzoicacid Methylester

13. 3-[(1r)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-benzoicacidmethylester

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₇NO₃
Molecular Weight	459.6 g/mol
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	12
Exact Mass	459.27734404 g/mol
Monoisotopic Mass	459.27734404 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	572
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1