3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid

C16H10BrFO3 — CID 90689593

IUPAC3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(C=CC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C16H10BrFO3/c17-12-5-6-13(14(18)9-12)15(19)7-4-10-2-1-3-11(8-10)16(20)21/h1-9H,(H,20,21)
InChIKeyAEVHQMBZPSGSOG-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.18
Rot. Bonds4

About 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid

3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 90689593) has the molecular formula C16H10BrFO3 and a molecular weight of 349.16 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID90689593
Molecular FormulaC16H10BrFO3
Molecular Weight349.16 g/mol
Exact Mass347.98
IUPAC Name3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(C=CC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C16H10BrFO3/c17-12-5-6-13(14(18)9-12)15(19)7-4-10-2-1-3-11(8-10)16(20)21/h1-9H,(H,20,21)
InChIKeyAEVHQMBZPSGSOG-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
3-[3-[7-bromo-1-(2-fluorophenyl)-3-oxo-4H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 161180352
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
3-[(E)-3-oxo-3-(3-trimethylgermylphenyl)prop-1-enyl]benzoic acid
CID 10067649
(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744625
(E)-1-(2-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 8855869
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid (CID 90689593) is 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1cccc(C=CC(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is AEVHQMBZPSGSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFO3/c17-12-5-6-13(14(18)9-12)15(19)7-4-10-2-1-3-11(8-10)16(20)21/h1-9H,(H,20,21).
What are the key properties of 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid?
3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 349.16 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 90689593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).