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

C26H20Cl2N4O5 — CID 126255685

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126255685) has the molecular formula C26H20Cl2N4O5 and a molecular weight of 539.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126255685
• Molecular Formula: C26H20Cl2N4O5
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.08
• IUPAC Name: (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2c(Cl)cc(/C=C(/C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)cc2Cl)c1
• InChI: InChI=1S/C26H20Cl2N4O5/c1-15-6-7-16(2)23(8-15)31-24(33)14-37-25-21(27)10-17(11-22(25)28)9-18(13-29)26(34)30-19-4-3-5-20(12-19)32(35)36/h3-12H,14H2,1-2H3,(H,30,34)(H,31,33)/b18-9-
• InChIKey: ITWMEEYHMHQQBL-NVMNQCDNSA-N
• XLogP: 6.08
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	6.08
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)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126255685) is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)COc2c(Cl)cc(/C=C(/C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)cc2Cl)c1.

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

The InChIKey is ITWMEEYHMHQQBL-NVMNQCDNSA-N. The full InChI is InChI=1S/C26H20Cl2N4O5/c1-15-6-7-16(2)23(8-15)31-24(33)14-37-25-21(27)10-17(11-22(25)28)9-18(13-29)26(34)30-19-4-3-5-20(12-19)32(35)36/h3-12H,14H2,1-2H3,(H,30,34)(H,31,33)/b18-9-.

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 539.38 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126255685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).