(Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C24H16BrCl2N3O5 — CID 124534655

About (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124534655) has the molecular formula C24H16BrCl2N3O5 and a molecular weight of 577.22 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• PubChem CID: 124534655
• Molecular Formula: C24H16BrCl2N3O5
• Molecular Weight: 577.22 g/mol
• Exact Mass: 574.97
• IUPAC Name: (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H16BrCl2N3O5/c1-34-21-10-15(9-16(12-28)24(31)29-20-4-2-3-19(26)23(20)27)18(25)11-22(21)35-13-14-5-7-17(8-6-14)30(32)33/h2-11H,13H2,1H3,(H,29,31)/b16-9-
• InChIKey: ZHVOHJSNNXHVDC-SXGWCWSVSA-N
• XLogP: 6.80
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.22
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
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-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124534655) is (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?

The InChIKey is ZHVOHJSNNXHVDC-SXGWCWSVSA-N. The full InChI is InChI=1S/C24H16BrCl2N3O5/c1-34-21-10-15(9-16(12-28)24(31)29-20-4-2-3-19(26)23(20)27)18(25)11-22(21)35-13-14-5-7-17(8-6-14)30(32)33/h2-11H,13H2,1H3,(H,29,31)/b16-9-.

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

(Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 577.22 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124534655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).