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

C21H18Cl2N2O2 — CID 126049780

IUPAC(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESC=CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H18Cl2N2O2/c1-4-7-27-20-15(10-17(22)11-18(20)23)9-16(12-24)21(26)25-19-6-5-13(2)8-14(19)3/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+
InChIKeyQFSMNKCJZCJAHM-CXUHLZMHSA-N
MW401.29 g/mol
LogP5.72
Rot. Bonds6

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

(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126049780) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID126049780
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESC=CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H18Cl2N2O2/c1-4-7-27-20-15(10-17(22)11-18(20)23)9-16(12-24)21(26)25-19-6-5-13(2)8-14(19)3/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+
InChIKeyQFSMNKCJZCJAHM-CXUHLZMHSA-N
XLogP5.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)prop-2-enamide
CID 126056733
(E)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126093722
2-cyano-3-[3,5-dichloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
CID 3459862
2-cyano-3-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 3584211
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 2275944
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126270799
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126052031
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126056257

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126049780) is (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide is C=CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is QFSMNKCJZCJAHM-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-4-7-27-20-15(10-17(22)11-18(20)23)9-16(12-24)21(26)25-19-6-5-13(2)8-14(19)3/h4-6,8-11H,1,7H2,2-3H3,(H,25,26)/b16-9+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 401.29 g/mol, XLogP of 5.72, 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-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126049780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).