2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid

C20H18O7 — CID 67837917

IUPAC2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H14O3.C4H4O4/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-3(6)1-2-4(7)8/h2-11H,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCMYGNELLIIXMME-WLHGVMLRSA-N
MW370.36 g/mol
LogP2.82
Rot. Bonds6

About 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid

2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid (PubChem CID 67837917) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
PubChem CID67837917
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H14O3.C4H4O4/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-3(6)1-2-4(7)8/h2-11H,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCMYGNELLIIXMME-WLHGVMLRSA-N
XLogP2.82
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
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
2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 118272160

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid?
The IUPAC name of 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid (CID 67837917) is 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid?
The canonical SMILES for 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid?
The InChIKey is CMYGNELLIIXMME-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H14O3.C4H4O4/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-3(6)1-2-4(7)8/h2-11H,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid?
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid has a molecular weight of 370.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 67837917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).