(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C26H21Cl2N3O3 — CID 124549283

About (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 124549283) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 124549283
• Molecular Formula: C26H21Cl2N3O3
• Molecular Weight: 494.38 g/mol
• Exact Mass: 493.10
• IUPAC Name: (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1C
• InChI: InChI=1S/C26H21Cl2N3O3/c1-16-6-7-20(10-17(16)2)30-25(32)15-34-22-5-3-4-18(12-22)11-19(14-29)26(33)31-21-8-9-23(27)24(28)13-21/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b19-11-
• InChIKey: QENQNDOYYJADOL-ODLFYWEKSA-N
• XLogP: 6.17
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.38
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 124549283) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2cccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1C.

What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is QENQNDOYYJADOL-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c1-16-6-7-20(10-17(16)2)30-25(32)15-34-22-5-3-4-18(12-22)11-19(14-29)26(33)31-21-8-9-23(27)24(28)13-21/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b19-11-.

What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 494.38 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 124549283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).