(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide

C20H19ClN2O3 — CID 9260464

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClN2O3/c1-3-26-18-13-15(12-17(21)20(18)25-2)6-9-19(24)23-16-7-4-14(5-8-16)10-11-22/h4-9,12-13H,3,10H2,1-2H3,(H,23,24)/b9-6+
InChIKeyHUAPMCPUYODYLW-RMKNXTFCSA-N
MW370.84 g/mol
LogP4.47
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide (PubChem CID 9260464) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
PubChem CID9260464
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClN2O3/c1-3-26-18-13-15(12-17(21)20(18)25-2)6-9-19(24)23-16-7-4-14(5-8-16)10-11-22/h4-9,12-13H,3,10H2,1-2H3,(H,23,24)/b9-6+
InChIKeyHUAPMCPUYODYLW-RMKNXTFCSA-N
XLogP4.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 24657758
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26690510
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide (CID 9260464) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The InChIKey is HUAPMCPUYODYLW-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-3-26-18-13-15(12-17(21)20(18)25-2)6-9-19(24)23-16-7-4-14(5-8-16)10-11-22/h4-9,12-13H,3,10H2,1-2H3,(H,23,24)/b9-6+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide has a molecular weight of 370.84 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 9260464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).