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

C33H21F3N4O4 — CID 126292231

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

3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126292231) has the molecular formula C33H21F3N4O4 and a molecular weight of 594.55 g/mol. Its IUPAC name is 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126292231
• Molecular Formula: C33H21F3N4O4
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.15
• IUPAC Name: 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12
• InChI: InChI=1S/C33H21F3N4O4/c34-33(35,36)25-13-6-10-22(18-25)31-38-28-16-4-3-15-27(28)32(41)39(31)37-19-23-11-7-17-29(40(42)43)30(23)44-20-24-12-5-9-21-8-1-2-14-26(21)24/h1-19H,20H2
• InChIKey: YMJHWFLGDUQNRD-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	7.60
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-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126292231) is 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12.

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

The InChIKey is YMJHWFLGDUQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N4O4/c34-33(35,36)25-13-6-10-22(18-25)31-38-28-16-4-3-15-27(28)32(41)39(31)37-19-23-11-7-17-29(40(42)43)30(23)44-20-24-12-5-9-21-8-1-2-14-26(21)24/h1-19H,20H2.

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

3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 594.55 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126292231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).