3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid

C16H13ClO4 — CID 123763609

IUPAC3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C16H13ClO4/c1-9-2-3-11(15(18)19)7-12(9)4-10-5-13(16(20)21)8-14(17)6-10/h2-3,5-8H,4H2,1H3,(H,18,19)(H,20,21)
InChIKeyZIICECWRSBWNJE-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.64
Rot. Bonds4

About 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid

3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid (PubChem CID 123763609) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
PubChem CID123763609
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C16H13ClO4/c1-9-2-3-11(15(18)19)7-12(9)4-10-5-13(16(20)21)8-14(17)6-10/h2-3,5-8H,4H2,1H3,(H,18,19)(H,20,21)
InChIKeyZIICECWRSBWNJE-UHFFFAOYSA-N
XLogP3.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-4-methylbenzoic acid
CID 22349488
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860304
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
4-chloro-3-ethylbenzoic acid
CID 21412279
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid (CID 123763609) is 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Cc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid?
The InChIKey is ZIICECWRSBWNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-9-2-3-11(15(18)19)7-12(9)4-10-5-13(16(20)21)8-14(17)6-10/h2-3,5-8H,4H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid?
3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 123763609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).