5-(3-carboxybenzoyl)-2-methoxybenzoic acid

C16H12O6 — CID 71390290

IUPAC5-(3-carboxybenzoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H12O6/c1-22-13-6-5-10(8-12(13)16(20)21)14(17)9-3-2-4-11(7-9)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyCZSHLINURZSSIQ-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.32
Rot. Bonds5

About 5-(3-carboxybenzoyl)-2-methoxybenzoic acid

5-(3-carboxybenzoyl)-2-methoxybenzoic acid (PubChem CID 71390290) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-(3-carboxybenzoyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(3-carboxybenzoyl)-2-methoxybenzoic acid
PubChem CID71390290
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name5-(3-carboxybenzoyl)-2-methoxybenzoic acid
SMILESCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H12O6/c1-22-13-6-5-10(8-12(13)16(20)21)14(17)9-3-2-4-11(7-9)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyCZSHLINURZSSIQ-UHFFFAOYSA-N
XLogP2.32
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(3-methylbenzoyl)benzoic acid
CID 22917219
3-(3-carboxybenzoyl)benzoic acid
CID 754396
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
3,4-dimethoxybenzoic acid;methanol
CID 144580050
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CID 102239387
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-(3-chloropropanoyl)-4-methoxybenzoic acid
CID 82052284
(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 43161767
3-hydroxy-4-methoxybenzoic acid
CID 12575
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxybenzoyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(3-carboxybenzoyl)-2-methoxybenzoic acid (CID 71390290) is 5-(3-carboxybenzoyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(3-carboxybenzoyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(3-carboxybenzoyl)-2-methoxybenzoic acid is COc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-(3-carboxybenzoyl)-2-methoxybenzoic acid?
The InChIKey is CZSHLINURZSSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-22-13-6-5-10(8-12(13)16(20)21)14(17)9-3-2-4-11(7-9)15(18)19/h2-8H,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-(3-carboxybenzoyl)-2-methoxybenzoic acid?
5-(3-carboxybenzoyl)-2-methoxybenzoic acid has a molecular weight of 300.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxybenzoyl)-2-methoxybenzoic acid is sourced from PubChem (CID 71390290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).