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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

CAS 137054-46-7
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 Weight 428.9 g/mol
Molecular Formula C23H21ClO6
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area74.2
Heavy Atom Count30
Formal Charge0
Complexity516
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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