(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one

C21H16ClNO2 — CID 39346442

IUPAC(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO2/c22-17-8-6-16(7-9-17)21(24)14-15-23-18-10-12-20(13-11-18)25-19-4-2-1-3-5-19/h1-15,23H/b15-14+
InChIKeyGCCMRWGYCYNLID-CCEZHUSRSA-N
MW349.82 g/mol
LogP5.94
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one (PubChem CID 39346442) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
PubChem CID39346442
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO2/c22-17-8-6-16(7-9-17)21(24)14-15-23-18-10-12-20(13-11-18)25-19-4-2-1-3-5-19/h1-15,23H/b15-14+
InChIKeyGCCMRWGYCYNLID-CCEZHUSRSA-N
XLogP5.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.94
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-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 1481555
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one (CID 39346442) is (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one is O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
The InChIKey is GCCMRWGYCYNLID-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-17-8-6-16(7-9-17)21(24)14-15-23-18-10-12-20(13-11-18)25-19-4-2-1-3-5-19/h1-15,23H/b15-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one has a molecular weight of 349.82 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 39346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).