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

C26H21ClN4O5 — CID 126274502

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

(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126274502) has the molecular formula C26H21ClN4O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126274502
• Molecular Formula: C26H21ClN4O5
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.12
• IUPAC Name: (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)cc2Cl)cc1C
• InChI: InChI=1S/C26H21ClN4O5/c1-16-6-8-21(10-17(16)2)29-25(32)15-36-24-9-7-18(12-23(24)27)11-19(14-28)26(33)30-20-4-3-5-22(13-20)31(34)35/h3-13H,15H2,1-2H3,(H,29,32)(H,30,33)/b19-11-
• InChIKey: ZAYCFVWVJUYACA-ODLFYWEKSA-N
• XLogP: 5.43
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126274502) is (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(/C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)cc2Cl)cc1C.

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

The InChIKey is ZAYCFVWVJUYACA-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H21ClN4O5/c1-16-6-8-21(10-17(16)2)29-25(32)15-36-24-9-7-18(12-23(24)27)11-19(14-28)26(33)30-20-4-3-5-22(13-20)31(34)35/h3-13H,15H2,1-2H3,(H,29,32)(H,30,33)/b19-11-.

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

(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 504.93 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126274502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).