3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H17Cl3F3N3O2 — CID 126313141

About 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126313141) has the molecular formula C29H17Cl3F3N3O2 and a molecular weight of 602.83 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126313141
• Molecular Formula: C29H17Cl3F3N3O2
• Molecular Weight: 602.83 g/mol
• Exact Mass: 601.03
• IUPAC Name: 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H17Cl3F3N3O2/c30-21-10-11-26(40-16-18-8-9-22(31)14-24(18)32)19(13-21)15-36-38-27(17-4-3-5-20(12-17)29(33,34)35)37-25-7-2-1-6-23(25)28(38)39/h1-15H,16H2
• InChIKey: SQHYEPDUFZYQIP-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.83
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126313141) is 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is SQHYEPDUFZYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3F3N3O2/c30-21-10-11-26(40-16-18-8-9-22(31)14-24(18)32)19(13-21)15-36-38-27(17-4-3-5-20(12-17)29(33,34)35)37-25-7-2-1-6-23(25)28(38)39/h1-15H,16H2.

What are the key properties of 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 602.83 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126313141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).