3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C30H20F3N3O4 — CID 126301160

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126301160) has the molecular formula C30H20F3N3O4 and a molecular weight of 543.50 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126301160
• Molecular Formula: C30H20F3N3O4
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C30H20F3N3O4/c31-30(32,33)22-5-3-4-21(15-22)28-35-25-7-2-1-6-24(25)29(37)36(28)34-16-19-8-11-23(12-9-19)38-17-20-10-13-26-27(14-20)40-18-39-26/h1-16H,17-18H2
• InChIKey: NJVJIDYZOQWBEM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126301160) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is NJVJIDYZOQWBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N3O4/c31-30(32,33)22-5-3-4-21(15-22)28-35-25-7-2-1-6-24(25)29(37)36(28)34-16-19-8-11-23(12-9-19)38-17-20-10-13-26-27(14-20)40-18-39-26/h1-16H,17-18H2.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 543.50 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126301160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).