4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid

C17H13FO3 — CID 82640426

IUPAC4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C17H13FO3/c1-11-10-14(7-8-15(11)18)16(19)9-4-12-2-5-13(6-3-12)17(20)21/h2-10H,1H3,(H,20,21)/b9-4+
InChIKeyOGOUQTCCULDAPR-RUDMXATFSA-N
MW284.29 g/mol
LogP3.73
Rot. Bonds4

About 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 82640426) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID82640426
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Name4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C17H13FO3/c1-11-10-14(7-8-15(11)18)16(19)9-4-12-2-5-13(6-3-12)17(20)21/h2-10H,1H3,(H,20,21)/b9-4+
InChIKeyOGOUQTCCULDAPR-RUDMXATFSA-N
XLogP3.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39373680
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
(E)-1-(4-fluoro-3-methylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 39369358
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 7212866
4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6439249
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
4-[(E)-3-oxo-3-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
CID 14605650
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-[(E)-3-(2,3-dihydro-1H-inden-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 8832153
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 82640426) is 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid is Cc1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)ccc1F.
What is the InChIKey of 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is OGOUQTCCULDAPR-RUDMXATFSA-N. The full InChI is InChI=1S/C17H13FO3/c1-11-10-14(7-8-15(11)18)16(19)9-4-12-2-5-13(6-3-12)17(20)21/h2-10H,1H3,(H,20,21)/b9-4+.
What are the key properties of 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 82640426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).