6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C25H19BrClFN4O4 — CID 126289193

About 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126289193) has the molecular formula C25H19BrClFN4O4 and a molecular weight of 573.81 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126289193
• Molecular Formula: C25H19BrClFN4O4
• Molecular Weight: 573.81 g/mol
• Exact Mass: 572.03
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H19BrClFN4O4/c1-14(2)24-30-21-8-5-17(26)10-20(21)25(33)31(24)29-12-16-9-18(27)11-22(32(34)35)23(16)36-13-15-3-6-19(28)7-4-15/h3-12,14H,13H2,1-2H3
• InChIKey: QEZVXPKXJYOOHB-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.81
LogP ≤ 5	6.44
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-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126289193) is 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(F)cc1.

What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is QEZVXPKXJYOOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClFN4O4/c1-14(2)24-30-21-8-5-17(26)10-20(21)25(33)31(24)29-12-16-9-18(27)11-22(32(34)35)23(16)36-13-15-3-6-19(28)7-4-15/h3-12,14H,13H2,1-2H3.

What are the key properties of 6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 573.81 g/mol, XLogP of 6.44, 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-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126289193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).