3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid

C17H14O6 — CID 14739656

IUPAC3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
SMILESO=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1O
InChIInChI=1S/C17H14O6/c18-14-6-4-12(8-10(14)5-7-15(19)20)16(21)11-2-1-3-13(9-11)17(22)23/h1-4,6,8-9,18H,5,7H2,(H,19,20)(H,22,23)
InChIKeyKZHZVUMMOWZZII-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.34
Rot. Bonds6

About 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid

3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid (PubChem CID 14739656) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
PubChem CID14739656
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
SMILESO=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1O
InChIInChI=1S/C17H14O6/c18-14-6-4-12(8-10(14)5-7-15(19)20)16(21)11-2-1-3-13(9-11)17(22)23/h1-4,6,8-9,18H,5,7H2,(H,19,20)(H,22,23)
InChIKeyKZHZVUMMOWZZII-UHFFFAOYSA-N
XLogP2.34
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-benzoyl-2-hydroxyphenyl)propanoic acid
CID 14089152
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
3-(3-carboxybenzoyl)benzoic acid
CID 754396
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
3-[4-[4-(benzenesulfonyl)butoxy]-3-(2-carboxyethyl)benzoyl]benzoic acid
CID 15115489
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
[4-hydroxy-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 71390287
4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954
CID 175726263
CID 175726263
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid (CID 14739656) is 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid is O=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1O.
What is the InChIKey of 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid?
The InChIKey is KZHZVUMMOWZZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c18-14-6-4-12(8-10(14)5-7-15(19)20)16(21)11-2-1-3-13(9-11)17(22)23/h1-4,6,8-9,18H,5,7H2,(H,19,20)(H,22,23).
What are the key properties of 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid?
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid has a molecular weight of 314.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid is sourced from PubChem (CID 14739656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).