3-[3-(3-carboxybutanoyl)phenyl]benzoic acid

C18H16O5 — CID 138046644

IUPAC3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
SMILESCC(CC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C18H16O5/c1-11(17(20)21)8-16(19)14-6-2-4-12(9-14)13-5-3-7-15(10-13)18(22)23/h2-7,9-11H,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyNBWIGXRQVSZAFR-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.35
Rot. Bonds6

About 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid

3-[3-(3-carboxybutanoyl)phenyl]benzoic acid (PubChem CID 138046644) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
PubChem CID138046644
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
SMILESCC(CC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C18H16O5/c1-11(17(20)21)8-16(19)14-6-2-4-12(9-14)13-5-3-7-15(10-13)18(22)23/h2-7,9-11H,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyNBWIGXRQVSZAFR-UHFFFAOYSA-N
XLogP3.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
CID 175519098
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
4-[3-(2-aminoacetyl)phenyl]benzoic acid
CID 170860911
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid (CID 138046644) is 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid is CC(CC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid?
The InChIKey is NBWIGXRQVSZAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-11(17(20)21)8-16(19)14-6-2-4-12(9-14)13-5-3-7-15(10-13)18(22)23/h2-7,9-11H,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid?
3-[3-(3-carboxybutanoyl)phenyl]benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carboxybutanoyl)phenyl]benzoic acid is sourced from PubChem (CID 138046644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).