4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid

C15H10Cl2O4 — CID 19980721

IUPAC4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(=O)O)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H10Cl2O4/c16-12-6-8(1-3-10(12)14(18)19)5-9-2-4-11(15(20)21)13(17)7-9/h1-4,6-7H,5H2,(H,18,19)(H,20,21)
InChIKeyVEVUINBKOWRIGD-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.98
Rot. Bonds4

About 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid

4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid (PubChem CID 19980721) has the molecular formula C15H10Cl2O4 and a molecular weight of 325.15 g/mol. Its IUPAC name is 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
PubChem CID19980721
Molecular FormulaC15H10Cl2O4
Molecular Weight325.15 g/mol
Exact Mass324.00
IUPAC Name4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(=O)O)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H10Cl2O4/c16-12-6-8(1-3-10(12)14(18)19)5-9-2-4-11(15(20)21)13(17)7-9/h1-4,6-7H,5H2,(H,18,19)(H,20,21)
InChIKeyVEVUINBKOWRIGD-UHFFFAOYSA-N
XLogP3.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-2-chlorobenzoic acid
CID 150746352
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid
CID 21297987
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-chloro-4-(4-ethyl-N-methylanilino)benzoic acid
CID 63514692
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid (CID 19980721) is 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid is O=C(O)c1ccc(Cc2ccc(C(=O)O)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid?
The InChIKey is VEVUINBKOWRIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O4/c16-12-6-8(1-3-10(12)14(18)19)5-9-2-4-11(15(20)21)13(17)7-9/h1-4,6-7H,5H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid?
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid has a molecular weight of 325.15 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid is sourced from PubChem (CID 19980721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).