(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide

C18H15ClN2O — CID 26375311

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1Cl
InChIInChI=1S/C18H15ClN2O/c1-13-2-3-15(12-17(13)19)6-9-18(22)21-16-7-4-14(5-8-16)10-11-20/h2-9,12H,10H2,1H3,(H,21,22)/b9-6+
InChIKeyFZMLUFGDEWODOA-RMKNXTFCSA-N
MW310.78 g/mol
LogP4.37
Rot. Bonds4

About (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide (PubChem CID 26375311) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
PubChem CID26375311
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1Cl
InChIInChI=1S/C18H15ClN2O/c1-13-2-3-15(12-17(13)19)6-9-18(22)21-16-7-4-14(5-8-16)10-11-20/h2-9,12H,10H2,1H3,(H,21,22)/b9-6+
InChIKeyFZMLUFGDEWODOA-RMKNXTFCSA-N
XLogP4.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.37
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)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9260464
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 35830940
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7628747
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 39433531
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
CID 9469023
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide (CID 26375311) is (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The InChIKey is FZMLUFGDEWODOA-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-13-2-3-15(12-17(13)19)6-9-18(22)21-16-7-4-14(5-8-16)10-11-20/h2-9,12H,10H2,1H3,(H,21,22)/b9-6+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide has a molecular weight of 310.78 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 26375311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).