(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one

C21H18N2O — CID 126187883

IUPAC(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H18N2O/c24-21(17-7-3-1-4-8-17)15-16-22-18-11-13-20(14-12-18)23-19-9-5-2-6-10-19/h1-16,22-23H/b16-15+
InChIKeyDUJARDWCIXUNPJ-FOCLMDBBSA-N
MW314.39 g/mol
LogP5.24
Rot. Bonds6

About (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one

(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one (PubChem CID 126187883) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
PubChem CID126187883
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Nc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C21H18N2O/c24-21(17-7-3-1-4-8-17)15-16-22-18-11-13-20(14-12-18)23-19-9-5-2-6-10-19/h1-16,22-23H/b16-15+
InChIKeyDUJARDWCIXUNPJ-FOCLMDBBSA-N
XLogP5.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(E)-1-phenyl-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346357
(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
CID 26457725
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
(2E,4E)-1-(4-anilinophenyl)-5-phenylpenta-2,4-dien-1-one
CID 171377751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one (CID 126187883) is (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one is O=C(/C=C/Nc1ccc(Nc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one?
The InChIKey is DUJARDWCIXUNPJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H18N2O/c24-21(17-7-3-1-4-8-17)15-16-22-18-11-13-20(14-12-18)23-19-9-5-2-6-10-19/h1-16,22-23H/b16-15+.
What are the key properties of (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one?
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one has a molecular weight of 314.39 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 126187883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).