(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide

C21H20Cl2N2O2 — CID 126045142

IUPAC(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-4-8-27-20-17(22)10-15(11-18(20)23)9-16(12-24)21(26)25-19-7-5-6-13(2)14(19)3/h5-7,9-11H,4,8H2,1-3H3,(H,25,26)/b16-9+
InChIKeyASQWFLLVBJGEBX-CXUHLZMHSA-N
MW403.31 g/mol
LogP5.94
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126045142) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126045142
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-4-8-27-20-17(22)10-15(11-18(20)23)9-16(12-24)21(26)25-19-7-5-6-13(2)14(19)3/h5-7,9-11H,4,8H2,1-3H3,(H,25,26)/b16-9+
InChIKeyASQWFLLVBJGEBX-CXUHLZMHSA-N
XLogP5.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126379495
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126231268
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534579
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126260876
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126045142) is (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide is CCCOc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1Cl.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is ASQWFLLVBJGEBX-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-4-8-27-20-17(22)10-15(11-18(20)23)9-16(12-24)21(26)25-19-7-5-6-13(2)14(19)3/h5-7,9-11H,4,8H2,1-3H3,(H,25,26)/b16-9+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 403.31 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).