(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

C22H22N2O4 — CID 26475961

IUPAC(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-4-12-28-20-11-6-16(14-21(20)26-3)13-17(15-23)22(25)24-18-7-9-19(10-8-18)27-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,24,25)/b17-13-
InChIKeyOUBOQWBJPNYSQY-LGMDPLHJSA-N
MW378.43 g/mol
LogP4.20
Rot. Bonds9

About (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 26475961) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID26475961
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-4-12-28-20-11-6-16(14-21(20)26-3)13-17(15-23)22(25)24-18-7-9-19(10-8-18)27-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,24,25)/b17-13-
InChIKeyOUBOQWBJPNYSQY-LGMDPLHJSA-N
XLogP4.20
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
(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
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234569

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (CID 26475961) is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is OUBOQWBJPNYSQY-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-12-28-20-11-6-16(14-21(20)26-3)13-17(15-23)22(25)24-18-7-9-19(10-8-18)27-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).