3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one

C22H19NO — CID 2917270

IUPAC3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCc1ccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO/c1-17-7-13-21(14-8-17)23-16-15-22(24)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-16,23H,1H3
InChIKeyQHQGMQHKUSCAJU-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.47
Rot. Bonds5

About 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one

3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 2917270) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID2917270
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCc1ccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO/c1-17-7-13-21(14-8-17)23-16-15-22(24)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-16,23H,1H3
InChIKeyQHQGMQHKUSCAJU-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
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

(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(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
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one (CID 2917270) is 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one is Cc1ccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is QHQGMQHKUSCAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-17-7-13-21(14-8-17)23-16-15-22(24)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-16,23H,1H3.
What are the key properties of 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one?
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 313.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2917270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).