3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one

C17H16FNO2 — CID 3931527

IUPAC3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOc1cccc(NC=CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO2/c1-2-21-16-5-3-4-15(12-16)19-11-10-17(20)13-6-8-14(18)9-7-13/h3-12,19H,2H2,1H3
InChIKeyQRKALMDALOOALU-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.03
Rot. Bonds6

About 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one

3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 3931527) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID3931527
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOc1cccc(NC=CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO2/c1-2-21-16-5-3-4-15(12-16)19-11-10-17(20)13-6-8-14(18)9-7-13/h3-12,19H,2H2,1H3
InChIKeyQRKALMDALOOALU-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one 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)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
CID 46858650
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
N-(3-ethoxyphenyl)formamide
CID 57236062
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 3931527) is 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one is CCOc1cccc(NC=CC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is QRKALMDALOOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-21-16-5-3-4-15(12-16)19-11-10-17(20)13-6-8-14(18)9-7-13/h3-12,19H,2H2,1H3.
What are the key properties of 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 285.32 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3931527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).