(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C21H20N2O4 — CID 19172897

IUPAC(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C21H20N2O4/c1-4-27-19-10-5-15(12-20(19)26-3)11-17(13-22)21(25)23-18-8-6-16(7-9-18)14(2)24/h5-12H,4H2,1-3H3,(H,23,25)/b17-11+
InChIKeyJXJLYLFCWOKIOG-GZTJUZNOSA-N
MW364.40 g/mol
LogP3.84
Rot. Bonds7

About (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19172897) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID19172897
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C21H20N2O4/c1-4-27-19-10-5-15(12-20(19)26-3)11-17(13-22)21(25)23-18-8-6-16(7-9-18)14(2)24/h5-12H,4H2,1-3H3,(H,23,25)/b17-11+
InChIKeyJXJLYLFCWOKIOG-GZTJUZNOSA-N
XLogP3.84
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126224641
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124555045
methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 19172897) is (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC.
What is the InChIKey of (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is JXJLYLFCWOKIOG-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-27-19-10-5-15(12-20(19)26-3)11-17(13-22)21(25)23-18-8-6-16(7-9-18)14(2)24/h5-12H,4H2,1-3H3,(H,23,25)/b17-11+.
What are the key properties of (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19172897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).