3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C33H20ClF3N4O4 — CID 126299812

About 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126299812) has the molecular formula C33H20ClF3N4O4 and a molecular weight of 628.99 g/mol. Its IUPAC name is 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126299812
• Molecular Formula: C33H20ClF3N4O4
• Molecular Weight: 628.99 g/mol
• Exact Mass: 628.11
• IUPAC Name: 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H20ClF3N4O4/c34-27-15-20(16-29(41(43)44)30(27)45-19-23-10-5-8-21-7-1-2-12-25(21)23)18-38-40-31(22-9-6-11-24(17-22)33(35,36)37)39-28-14-4-3-13-26(28)32(40)42/h1-18H,19H2
• InChIKey: ZHNNGZUOEBUETN-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	8.26
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-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126299812) is 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is ZHNNGZUOEBUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClF3N4O4/c34-27-15-20(16-29(41(43)44)30(27)45-19-23-10-5-8-21-7-1-2-12-25(21)23)18-38-40-31(22-9-6-11-24(17-22)33(35,36)37)39-28-14-4-3-13-26(28)32(40)42/h1-18H,19H2.

What are the key properties of 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 628.99 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126299812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).