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

C18H16O3 — CID 9448299

IUPAC4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O3/c1-2-13-3-8-15(9-4-13)17(19)12-7-14-5-10-16(11-6-14)18(20)21/h3-12H,2H2,1H3,(H,20,21)/b12-7+
InChIKeyFGYNSBSVANHMSJ-KPKJPENVSA-N
MW280.32 g/mol
LogP3.84
Rot. Bonds5

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

4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 9448299) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID9448299
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O3/c1-2-13-3-8-15(9-4-13)17(19)12-7-14-5-10-16(11-6-14)18(20)21/h3-12H,2H2,1H3,(H,20,21)/b12-7+
InChIKeyFGYNSBSVANHMSJ-KPKJPENVSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(4-ethylphenyl)-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

(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
(2R)-2-[4-[(Z)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]propanoic acid
CID 92932031
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
4-ethylbenzoic acid;formaldehyde
CID 155718391
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 92858259
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 9448299) is 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid is CCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is FGYNSBSVANHMSJ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-13-3-8-15(9-4-13)17(19)12-7-14-5-10-16(11-6-14)18(20)21/h3-12H,2H2,1H3,(H,20,21)/b12-7+.
What are the key properties of 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 9448299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).