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

C24H17BrCl3N3O3 — CID 126286107

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

6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126286107) has the molecular formula C24H17BrCl3N3O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126286107
• Molecular Formula: C24H17BrCl3N3O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 578.95
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H17BrCl3N3O3/c1-13-30-21-6-4-16(25)9-18(21)24(32)31(13)29-11-15-8-17(26)10-22(33-2)23(15)34-12-14-3-5-19(27)20(28)7-14/h3-11H,12H2,1-2H3
• InChIKey: ICZAAOOUSWSEAV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	6.90
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-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126286107) is 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is ICZAAOOUSWSEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl3N3O3/c1-13-30-21-6-4-16(25)9-18(21)24(32)31(13)29-11-15-8-17(26)10-22(33-2)23(15)34-12-14-3-5-19(27)20(28)7-14/h3-11H,12H2,1-2H3.

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

6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 581.68 g/mol, XLogP of 6.90, 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-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126286107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).