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

C30H18ClF3N4O6 — CID 126292418

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126292418) has the molecular formula C30H18ClF3N4O6 and a molecular weight of 622.94 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126292418
• Molecular Formula: C30H18ClF3N4O6
• Molecular Weight: 622.94 g/mol
• Exact Mass: 622.09
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H18ClF3N4O6/c31-22-10-18(11-24(38(40)41)27(22)42-15-17-8-9-25-26(12-17)44-16-43-25)14-35-37-28(19-4-3-5-20(13-19)30(32,33)34)36-23-7-2-1-6-21(23)29(37)39/h1-14H,15-16H2
• InChIKey: ZNEXISOWMCIBSN-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.94
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126292418) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.

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

The InChIKey is ZNEXISOWMCIBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF3N4O6/c31-22-10-18(11-24(38(40)41)27(22)42-15-17-8-9-25-26(12-17)44-16-43-25)14-35-37-28(19-4-3-5-20(13-19)30(32,33)34)36-23-7-2-1-6-21(23)29(37)39/h1-14H,15-16H2.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 622.94 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126292418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).