6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C24H18BrClFN3O3 — CID 126302577

About 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126302577) has the molecular formula C24H18BrClFN3O3 and a molecular weight of 530.78 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126302577
• Molecular Formula: C24H18BrClFN3O3
• Molecular Weight: 530.78 g/mol
• Exact Mass: 529.02
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1F
• InChI: InChI=1S/C24H18BrClFN3O3/c1-14-29-21-8-7-17(25)10-19(21)24(31)30(14)28-12-16-9-18(26)11-22(32-2)23(16)33-13-15-5-3-4-6-20(15)27/h3-12H,13H2,1-2H3
• InChIKey: HXSCETANHRCKIX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126302577) is 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1F.

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

The InChIKey is HXSCETANHRCKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClFN3O3/c1-14-29-21-8-7-17(25)10-19(21)24(31)30(14)28-12-16-9-18(26)11-22(32-2)23(16)33-13-15-5-3-4-6-20(15)27/h3-12H,13H2,1-2H3.

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

6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 530.78 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126302577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).