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

C24H21NO3 — CID 46858582

IUPAC(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO3/c1-2-28-20-14-12-18(13-15-20)23(26)16-17-25-22-11-7-6-10-21(22)24(27)19-8-4-3-5-9-19/h3-17,25H,2H2,1H3/b17-16+
InChIKeyQCSWLFBPPDWZBH-WUKNDPDISA-N
MW371.44 g/mol
LogP5.12
Rot. Bonds8

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

(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 46858582) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID46858582
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO3/c1-2-28-20-14-12-18(13-15-20)23(26)16-17-25-22-11-7-6-10-21(22)24(27)19-8-4-3-5-9-19/h3-17,25H,2H2,1H3/b17-16+
InChIKeyQCSWLFBPPDWZBH-WUKNDPDISA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 1481555
(E)-3-(2-ethoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346530
dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 46858592
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7285285
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
[2-ethoxy-3-(ethylamino)phenyl]-phenylmethanone
CID 67045669
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
3-(4-ethoxybenzoyl)-2-hydroxybenzoic acid
CID 150759629
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6106521

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 46858582) is (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/Nc2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is QCSWLFBPPDWZBH-WUKNDPDISA-N. The full InChI is InChI=1S/C24H21NO3/c1-2-28-20-14-12-18(13-15-20)23(26)16-17-25-22-11-7-6-10-21(22)24(27)19-8-4-3-5-9-19/h3-17,25H,2H2,1H3/b17-16+.
What are the key properties of (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 371.44 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46858582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).