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

C16H14ClNO — CID 2290968

IUPAC(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-11,18H,1H3/b11-10+
InChIKeyMSWFRFRONWUZAO-ZHACJKMWSA-N
MW271.75 g/mol
LogP4.46
Rot. Bonds4

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

(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one (PubChem CID 2290968) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
PubChem CID2290968
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-11,18H,1H3/b11-10+
InChIKeyMSWFRFRONWUZAO-ZHACJKMWSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.46
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-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 1369200
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
(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
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 39346468

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one (CID 2290968) is (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one?
The InChIKey is MSWFRFRONWUZAO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-11,18H,1H3/b11-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one has a molecular weight of 271.75 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 2290968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).