(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide

C27H23Cl2N3O3 — CID 126268853

IUPAC(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1Cl
InChIInChI=1S/C27H23Cl2N3O3/c1-16-8-6-10-24(18(16)3)32-27(34)20(14-30)11-19-12-21(28)26(22(29)13-19)35-15-25(33)31-23-9-5-4-7-17(23)2/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b20-11-
InChIKeyGKQYSZFAWHCPHG-JAIQZWGSSA-N
MW508.41 g/mol
LogP6.48
Rot. Bonds7

About (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126268853) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126268853
Molecular FormulaC27H23Cl2N3O3
Molecular Weight508.41 g/mol
Exact Mass507.11
IUPAC Name(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1Cl
InChIInChI=1S/C27H23Cl2N3O3/c1-16-8-6-10-24(18(16)3)32-27(34)20(14-30)11-19-12-21(28)26(22(29)13-19)35-15-25(33)31-23-9-5-4-7-17(23)2/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b20-11-
InChIKeyGKQYSZFAWHCPHG-JAIQZWGSSA-N
XLogP6.48
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 56.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126045142
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126262403
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126260876
(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126272299
(E)-3-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126053676
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126379495
methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126259281
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126231268

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126268853) is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1Cl.
What is the InChIKey of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is GKQYSZFAWHCPHG-JAIQZWGSSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c1-16-8-6-10-24(18(16)3)32-27(34)20(14-30)11-19-12-21(28)26(22(29)13-19)35-15-25(33)31-23-9-5-4-7-17(23)2/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b20-11-.
What are the key properties of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 508.41 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126268853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).