3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H17F3N4O4 — CID 126310951

About 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126310951) has the molecular formula C27H17F3N4O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126310951
• Molecular Formula: C27H17F3N4O4
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.12
• IUPAC Name: 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: Cc1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H17F3N4O4/c1-16-9-10-17(14-23(16)34(36)37)24-12-11-20(38-24)15-31-33-25(18-5-4-6-19(13-18)27(28,29)30)32-22-8-3-2-7-21(22)26(33)35/h2-15H,1H3
• InChIKey: LCYZGGJNMYLVFA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 103.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	6.44
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-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126310951) is 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1[N+](=O)[O-].

What is the InChIKey of 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is LCYZGGJNMYLVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N4O4/c1-16-9-10-17(14-23(16)34(36)37)24-12-11-20(38-24)15-31-33-25(18-5-4-6-19(13-18)27(28,29)30)32-22-8-3-2-7-21(22)26(33)35/h2-15H,1H3.

What are the key properties of 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 518.45 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126310951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).