(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C26H20Br2ClN3O3 — CID 126275379

About (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126275379) has the molecular formula C26H20Br2ClN3O3 and a molecular weight of 617.73 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 126275379
• Molecular Formula: C26H20Br2ClN3O3
• Molecular Weight: 617.73 g/mol
• Exact Mass: 614.96
• IUPAC Name: (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1cccc(NC(=O)COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2Br)c1C
• InChI: InChI=1S/C26H20Br2ClN3O3/c1-15-4-3-5-23(16(15)2)32-24(33)14-35-25-21(27)11-17(12-22(25)28)10-18(13-30)26(34)31-20-8-6-19(29)7-9-20/h3-12H,14H2,1-2H3,(H,31,34)(H,32,33)/b18-10-
• InChIKey: HDJDERNQSVPQNZ-ZDLGFXPLSA-N
• XLogP: 7.05
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	7.05
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)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126275379) is (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1cccc(NC(=O)COc2c(Br)cc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2Br)c1C.

What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is HDJDERNQSVPQNZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H20Br2ClN3O3/c1-15-4-3-5-23(16(15)2)32-24(33)14-35-25-21(27)11-17(12-22(25)28)10-18(13-30)26(34)31-20-8-6-19(29)7-9-20/h3-12H,14H2,1-2H3,(H,31,34)(H,32,33)/b18-10-.

What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 617.73 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).