2-(3-benzoylphenyl)propanoic acid;phenol

C22H20O4 — CID 161129325

IUPAC2-(3-benzoylphenyl)propanoic acid;phenol
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.Oc1ccccc1
InChIInChI=1S/C16H14O3.C6H6O/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-6-4-2-1-3-5-6/h2-11H,1H3,(H,18,19);1-5,7H
InChIKeyULYYKJOKMJBFLF-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.50
Rot. Bonds4

About 2-(3-benzoylphenyl)propanoic acid;phenol

2-(3-benzoylphenyl)propanoic acid;phenol (PubChem CID 161129325) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoic acid;phenol.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoic acid;phenol
PubChem CID161129325
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name2-(3-benzoylphenyl)propanoic acid;phenol
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.Oc1ccccc1
InChIInChI=1S/C16H14O3.C6H6O/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-6-4-2-1-3-5-6/h2-11H,1H3,(H,18,19);1-5,7H
InChIKeyULYYKJOKMJBFLF-UHFFFAOYSA-N
XLogP4.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 118272160
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoic acid;phenol?
The IUPAC name of 2-(3-benzoylphenyl)propanoic acid;phenol (CID 161129325) is 2-(3-benzoylphenyl)propanoic acid;phenol.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoic acid;phenol?
The canonical SMILES for 2-(3-benzoylphenyl)propanoic acid;phenol is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.Oc1ccccc1.
What is the InChIKey of 2-(3-benzoylphenyl)propanoic acid;phenol?
The InChIKey is ULYYKJOKMJBFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C6H6O/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-6-4-2-1-3-5-6/h2-11H,1H3,(H,18,19);1-5,7H.
What are the key properties of 2-(3-benzoylphenyl)propanoic acid;phenol?
2-(3-benzoylphenyl)propanoic acid;phenol has a molecular weight of 348.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoic acid;phenol is sourced from PubChem (CID 161129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).