3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H17Cl2F3N4O4 — CID 126297411

About 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126297411) has the molecular formula C29H17Cl2F3N4O4 and a molecular weight of 613.38 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126297411
• Molecular Formula: C29H17Cl2F3N4O4
• Molecular Weight: 613.38 g/mol
• Exact Mass: 612.06
• IUPAC Name: 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H17Cl2F3N4O4/c30-21-10-8-17(9-11-21)16-42-26-19(13-22(31)14-25(26)38(40)41)15-35-37-27(18-4-3-5-20(12-18)29(32,33)34)36-24-7-2-1-6-23(24)28(37)39/h1-15H,16H2
• InChIKey: ABZXTOABBGDVRR-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.38
LogP ≤ 5	7.76
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-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126297411) is 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1.

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

The InChIKey is ABZXTOABBGDVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2F3N4O4/c30-21-10-8-17(9-11-21)16-42-26-19(13-22(31)14-25(26)38(40)41)15-35-37-27(18-4-3-5-20(12-18)29(32,33)34)36-24-7-2-1-6-23(24)28(37)39/h1-15H,16H2.

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

3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 613.38 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126297411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).