2-(3-benzoylphenyl)-3-iodopropanoic acid

C16H13IO3 — CID 67699096

IUPAC2-(3-benzoylphenyl)-3-iodopropanoic acid
SMILESO=C(c1ccccc1)c1cccc(C(CI)C(=O)O)c1
InChIInChI=1S/C16H13IO3/c17-10-14(16(19)20)12-7-4-8-13(9-12)15(18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)
InChIKeyCDMXASKBTAJBGT-UHFFFAOYSA-N
MW380.18 g/mol
LogP3.52
Rot. Bonds5

About 2-(3-benzoylphenyl)-3-iodopropanoic acid

2-(3-benzoylphenyl)-3-iodopropanoic acid (PubChem CID 67699096) has the molecular formula C16H13IO3 and a molecular weight of 380.18 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)-3-iodopropanoic acid.

Molecular Properties

Compound Name2-(3-benzoylphenyl)-3-iodopropanoic acid
PubChem CID67699096
Molecular FormulaC16H13IO3
Molecular Weight380.18 g/mol
Exact Mass379.99
IUPAC Name2-(3-benzoylphenyl)-3-iodopropanoic acid
SMILESO=C(c1ccccc1)c1cccc(C(CI)C(=O)O)c1
InChIInChI=1S/C16H13IO3/c17-10-14(16(19)20)12-7-4-8-13(9-12)15(18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)
InChIKeyCDMXASKBTAJBGT-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
CID 157056025
CID 157056025
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
potassium 2-amino-2-(3-benzoylphenyl)acetate
CID 23717364

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)-3-iodopropanoic acid?
The IUPAC name of 2-(3-benzoylphenyl)-3-iodopropanoic acid (CID 67699096) is 2-(3-benzoylphenyl)-3-iodopropanoic acid.
What is the SMILES notation for 2-(3-benzoylphenyl)-3-iodopropanoic acid?
The canonical SMILES for 2-(3-benzoylphenyl)-3-iodopropanoic acid is O=C(c1ccccc1)c1cccc(C(CI)C(=O)O)c1.
What is the InChIKey of 2-(3-benzoylphenyl)-3-iodopropanoic acid?
The InChIKey is CDMXASKBTAJBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO3/c17-10-14(16(19)20)12-7-4-8-13(9-12)15(18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20).
What are the key properties of 2-(3-benzoylphenyl)-3-iodopropanoic acid?
2-(3-benzoylphenyl)-3-iodopropanoic acid has a molecular weight of 380.18 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)-3-iodopropanoic acid is sourced from PubChem (CID 67699096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).