3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C30H16BrCl3N4O5 — CID 126299918

About 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126299918) has the molecular formula C30H16BrCl3N4O5 and a molecular weight of 698.74 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126299918
• Molecular Formula: C30H16BrCl3N4O5
• Molecular Weight: 698.74 g/mol
• Exact Mass: 695.94
• IUPAC Name: 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H16BrCl3N4O5/c31-22-9-16(10-25(38(40)41)28(22)42-15-17-5-6-20(33)13-23(17)34)14-35-37-29(36-24-4-2-1-3-21(24)30(37)39)27-12-18-11-19(32)7-8-26(18)43-27/h1-14H,15H2
• InChIKey: ZSNVMOWGOULWQV-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126299918) is 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is ZSNVMOWGOULWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16BrCl3N4O5/c31-22-9-16(10-25(38(40)41)28(22)42-15-17-5-6-20(33)13-23(17)34)14-35-37-29(36-24-4-2-1-3-21(24)30(37)39)27-12-18-11-19(32)7-8-26(18)43-27/h1-14H,15H2.

What are the key properties of 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 698.74 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126299918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).