4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid

C17H16O5 — CID 171878688

IUPAC4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
SMILESO=C(O)CC(O)C(O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C17H16O5/c18-14(10-15(19)20)17(22)13-9-5-4-8-12(13)16(21)11-6-2-1-3-7-11/h1-9,14,17-18,22H,10H2,(H,19,20)
InChIKeyPXAHXKYOWLGAHE-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.79
Rot. Bonds6

About 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid

4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878688) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878688
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
SMILESO=C(O)CC(O)C(O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C17H16O5/c18-14(10-15(19)20)17(22)13-9-5-4-8-12(13)16(21)11-6-2-1-3-7-11/h1-9,14,17-18,22H,10H2,(H,19,20)
InChIKeyPXAHXKYOWLGAHE-UHFFFAOYSA-N
XLogP1.79
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[2-(1,2,3-trihydroxypropyl)phenyl]methanone
CID 170818848
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
3-(2-benzoylphenyl)butan-2-one
CID 69061840
3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid
CID 171877823
3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878434
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid (CID 171878688) is 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid is O=C(O)CC(O)C(O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is PXAHXKYOWLGAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c18-14(10-15(19)20)17(22)13-9-5-4-8-12(13)16(21)11-6-2-1-3-7-11/h1-9,14,17-18,22H,10H2,(H,19,20).
What are the key properties of 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid?
4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).