(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one

C17H15F2NO2 — CID 46858600

IUPAC(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H15F2NO2/c1-2-22-14-6-3-12(4-7-14)17(21)9-10-20-13-5-8-15(18)16(19)11-13/h3-11,20H,2H2,1H3/b10-9+
InChIKeyGRLMCEKKRLCASB-MDZDMXLPSA-N
MW303.31 g/mol
LogP4.17
Rot. Bonds6

About (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one

(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 46858600) has the molecular formula C17H15F2NO2 and a molecular weight of 303.31 g/mol. Its IUPAC name is (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID46858600
Molecular FormulaC17H15F2NO2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H15F2NO2/c1-2-22-14-6-3-12(4-7-14)17(21)9-10-20-13-5-8-15(18)16(19)11-13/h3-11,20H,2H2,1H3/b10-9+
InChIKeyGRLMCEKKRLCASB-MDZDMXLPSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
CID 46858650
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
N-(3,4-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613478
dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 46858592
6-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109164202
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 46858600) is (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is GRLMCEKKRLCASB-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15F2NO2/c1-2-22-14-6-3-12(4-7-14)17(21)9-10-20-13-5-8-15(18)16(19)11-13/h3-11,20H,2H2,1H3/b10-9+.
What are the key properties of (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 303.31 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46858600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).