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

C23H21ClO6 — CID 19880189

IUPAC2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1ccc(COc2ccc(C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=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)
InChIKeyJAVKBLBTFICAIB-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.21
Rot. Bonds9

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

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid (PubChem CID 19880189) has the molecular formula C23H21ClO6 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
PubChem CID19880189
Molecular FormulaC23H21ClO6
Molecular Weight428.87 g/mol
Exact Mass428.10
IUPAC Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1ccc(COc2ccc(C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=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)
InChIKeyJAVKBLBTFICAIB-UHFFFAOYSA-N
XLogP5.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid (CID 19880189) is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid is COc1ccc(COc2ccc(C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
The InChIKey is JAVKBLBTFICAIB-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid?
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid has a molecular weight of 428.87 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 19880189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).