(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide

C18H15ClN2O2 — CID 60531459

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN2O2/c1-23-17-8-7-16(19)10-15(17)6-9-18(22)21-12-14-4-2-13(11-20)3-5-14/h2-10H,12H2,1H3,(H,21,22)/b9-6+
InChIKeyYFQZDQNOAOOSQK-RMKNXTFCSA-N
MW326.78 g/mol
LogP3.55
Rot. Bonds5

About (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide

(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide (PubChem CID 60531459) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
PubChem CID60531459
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN2O2/c1-23-17-8-7-16(19)10-15(17)6-9-18(22)21-12-14-4-2-13(11-20)3-5-14/h2-10H,12H2,1H3,(H,21,22)/b9-6+
InChIKeyYFQZDQNOAOOSQK-RMKNXTFCSA-N
XLogP3.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 10181591
N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509565
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
3-(5-chloro-2-methoxyphenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]prop-2-enamide
CID 55961666
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
CID 56532422
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide (CID 60531459) is (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide?
The InChIKey is YFQZDQNOAOOSQK-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-23-17-8-7-16(19)10-15(17)6-9-18(22)21-12-14-4-2-13(11-20)3-5-14/h2-10H,12H2,1H3,(H,21,22)/b9-6+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide has a molecular weight of 326.78 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 60531459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).