(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one

C22H19NO — CID 22305442

IUPAC(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19NO/c1-17-12-14-19(15-13-17)22(24)16-21(18-8-4-2-5-9-18)23-20-10-6-3-7-11-20/h2-16,23H,1H3/b21-16+
InChIKeySQVBMSBLPYNBJM-LTGZKZEYSA-N
MW313.40 g/mol
LogP5.33
Rot. Bonds5

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

(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (PubChem CID 22305442) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
PubChem CID22305442
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H19NO/c1-17-12-14-19(15-13-17)22(24)16-21(18-8-4-2-5-9-18)23-20-10-6-3-7-11-20/h2-16,23H,1H3/b21-16+
InChIKeySQVBMSBLPYNBJM-LTGZKZEYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-anilino-3-phenyl-1-(4-phenylphenyl)prop-2-en-1-one
CID 51356633
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
(2E,4Z)-5-anilino-1,3,5-triphenylpenta-2,4-dien-1-one
CID 162340783
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(Z)-3-(2-aminoethylamino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 54579039
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
CID 4311429
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(Z)-1,3-diphenyl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 53385273
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
3-anilino-3-(1-methoxycyclohexyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2833913

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (CID 22305442) is (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one is Cc1ccc(C(=O)/C=C(/Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is SQVBMSBLPYNBJM-LTGZKZEYSA-N. The full InChI is InChI=1S/C22H19NO/c1-17-12-14-19(15-13-17)22(24)16-21(18-8-4-2-5-9-18)23-20-10-6-3-7-11-20/h2-16,23H,1H3/b21-16+.
What are the key properties of (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one?
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 313.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 22305442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).