CAS 137054-46-7

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Also known as: 137054-46-7, 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid, Starbld0005942, Schembl9356550, Javkblbtficaib-uhfffaoysa-n, Db-116668

Molecular Formula

C₂₃H₂₁ClO₆

Molecular Weight

428.9 g/mol

InChI Key

JAVKBLBTFICAIB-UHFFFAOYSA-N

1 2D Structure

CAS 137054-46-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid

2.1.2 InChI

InChI=1S/C23H21ClO6/c1-27-17-7-3-15(4-8-17)13-29-20-12-11-19(23(25)26)21(24)22(20)30-14-16-5-9-18(28-2)10-6-16/h3-12H,13-14H2,1-2H3,(H,25,26)

2.1.3 InChI Key

JAVKBLBTFICAIB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)COC2=C(C(=C(C=C2)C(=O)O)Cl)OCC3=CC=C(C=C3)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 137054-46-7

2. 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic Acid

3. Starbld0005942

4. Schembl9356550

5. Javkblbtficaib-uhfffaoysa-n

6. Db-116668

7. 2-chloro-3,4-bis(4-methoxybenzyloxy)benzoic Acid

8. 2-chloro-3,4-bis(p-methoxybenzyloxy)benzoic Acid

2.2.2 Other Synonyms

1. Cas 137054-46-7

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₁ClO₆
Molecular Weight	428.9 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	74.2
Heavy Atom Count	30
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1