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CAS 68684-63-9

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CHEMISTRY

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Also known as: 68684-63-9, Cid 63063, 4-[1,2-diphenylbut-1-enyl]phenol, Lczc1435, Schembl5354177, Dtxsid701294588

Molecular Formula

C₂₂H₂₀O

Molecular Weight

300.4 g/mol

InChI Key

YJVFSITVRZYTHO-UHFFFAOYSA-N

CAS 68684-63-9

1 2D Structure

CAS 68684-63-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1,2-diphenylbut-1-enyl)phenol

2.1.2 InChI

InChI=1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3

2.1.3 InChI Key

YJVFSITVRZYTHO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)O)C3=CC=CC=C3

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1,2-diphenyl-1-(4-hydroxyphenyl)but-1-ene

2. 1-(4-hydroxyphenyl)-1,2-diphenyl-1-butene

3. 1-(4-hydroxyphenyl)-1,2-diphenylbut-1-ene

4. 1-hpdpb

5. Tamoxifen Metabolite E

2.2.2 Depositor-Supplied Synonyms

1. 68684-63-9

2. Cid 63063

3. 4-[1,2-diphenylbut-1-enyl]phenol

4. Lczc1435

5. Schembl5354177

6. Dtxsid701294588

7. 4-(1,2-diphenyl-1-buten-1-yl)phenol

8. (z)-4-(1,2-diphenylbut-1-en-1-yl)phenol

9. (ez)-1-(4-hydroxyphenyl)-1,2-diphenylbut-1-ene

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₀O
Molecular Weight	300.4 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	300.151415257 g/mol
Monoisotopic Mass	300.151415257 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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