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

C25H17Cl3N4O5 — CID 126272541

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126272541) has the molecular formula C25H17Cl3N4O5 and a molecular weight of 559.79 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126272541
• Molecular Formula: C25H17Cl3N4O5
• Molecular Weight: 559.79 g/mol
• Exact Mass: 558.03
• IUPAC Name: (Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C(/C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)cc2Cl)cc1Cl
• InChI: InChI=1S/C25H17Cl3N4O5/c1-14-5-6-18(11-20(14)26)30-23(33)13-37-24-21(27)8-15(9-22(24)28)7-16(12-29)25(34)31-17-3-2-4-19(10-17)32(35)36/h2-11H,13H2,1H3,(H,30,33)(H,31,34)/b16-7-
• InChIKey: RACZIOQXNDHFTH-APSNUPSMSA-N
• XLogP: 6.43
• 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	559.79
LogP ≤ 5	6.43
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)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126272541) is (Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C(/C#N)C(=O)Nc3cccc([N+](=O)[O-])c3)cc2Cl)cc1Cl.

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

The InChIKey is RACZIOQXNDHFTH-APSNUPSMSA-N. The full InChI is InChI=1S/C25H17Cl3N4O5/c1-14-5-6-18(11-20(14)26)30-23(33)13-37-24-21(27)8-15(9-22(24)28)7-16(12-29)25(34)31-17-3-2-4-19(10-17)32(35)36/h2-11H,13H2,1H3,(H,30,33)(H,31,34)/b16-7-.

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

(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 559.79 g/mol, XLogP of 6.43, 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-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126272541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).