(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide

C21H17ClN2O3 — CID 7967212

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1OCC
InChIInChI=1S/C21H17ClN2O3/c1-3-11-27-19-10-9-15(13-20(19)26-4-2)12-16(14-23)21(25)24-18-8-6-5-7-17(18)22/h1,5-10,12-13H,4,11H2,2H3,(H,24,25)/b16-12+
InChIKeyIQKGUWWJUOGQDT-FOWTUZBSSA-N
MW380.83 g/mol
LogP4.30
Rot. Bonds7

About (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 7967212) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID7967212
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1OCC
InChIInChI=1S/C21H17ClN2O3/c1-3-11-27-19-10-9-15(13-20(19)26-4-2)12-16(14-23)21(25)24-18-8-6-5-7-17(18)22/h1,5-10,12-13H,4,11H2,2H3,(H,24,25)/b16-12+
InChIKeyIQKGUWWJUOGQDT-FOWTUZBSSA-N
XLogP4.30
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
ethyl 2-[[2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3258329
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 9187387

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide (CID 7967212) is (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1OCC.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is IQKGUWWJUOGQDT-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-3-11-27-19-10-9-15(13-20(19)26-4-2)12-16(14-23)21(25)24-18-8-6-5-7-17(18)22/h1,5-10,12-13H,4,11H2,2H3,(H,24,25)/b16-12+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 380.83 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7967212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).