6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H22BrCl3N4O4 — CID 126331737

About 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126331737) has the molecular formula C28H22BrCl3N4O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126331737
• Molecular Formula: C28H22BrCl3N4O4
• Molecular Weight: 664.77 g/mol
• Exact Mass: 661.99
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H22BrCl3N4O4/c29-19-7-9-24-21(12-19)28(37)35(27(34-24)17-4-2-1-3-5-17)33-14-18-11-20(30)13-25(36(38)39)26(18)40-15-16-6-8-22(31)23(32)10-16/h6-14,17H,1-5,15H2
• InChIKey: ZOLKJNWFCHZPDV-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126331737) is 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is ZOLKJNWFCHZPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrCl3N4O4/c29-19-7-9-24-21(12-19)28(37)35(27(34-24)17-4-2-1-3-5-17)33-14-18-11-20(30)13-25(36(38)39)26(18)40-15-16-6-8-22(31)23(32)10-16/h6-14,17H,1-5,15H2.

What are the key properties of 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 664.77 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126331737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).