3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H16BrCl2F3N4O4 — CID 126293459

About 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126293459) has the molecular formula C29H16BrCl2F3N4O4 and a molecular weight of 692.28 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126293459
• Molecular Formula: C29H16BrCl2F3N4O4
• Molecular Weight: 692.28 g/mol
• Exact Mass: 689.97
• IUPAC Name: 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H16BrCl2F3N4O4/c30-20-12-18(26(25(13-20)39(41)42)43-15-16-8-9-22(31)23(32)10-16)14-36-38-27(17-4-3-5-19(11-17)29(33,34)35)37-24-7-2-1-6-21(24)28(38)40/h1-14H,15H2
• InChIKey: SZSFPKXMXLUSQC-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.28
LogP ≤ 5	8.52
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 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126293459) is 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is SZSFPKXMXLUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16BrCl2F3N4O4/c30-20-12-18(26(25(13-20)39(41)42)43-15-16-8-9-22(31)23(32)10-16)14-36-38-27(17-4-3-5-19(11-17)29(33,34)35)37-24-7-2-1-6-21(24)28(38)40/h1-14H,15H2.

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

3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 692.28 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126293459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).