3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H18ClF3N4O4 — CID 126291240

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

3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126291240) has the molecular formula C29H18ClF3N4O4 and a molecular weight of 578.93 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126291240
• Molecular Formula: C29H18ClF3N4O4
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.10
• IUPAC Name: 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
• InChI: InChI=1S/C29H18ClF3N4O4/c30-24-14-18(11-12-26(24)41-17-19-5-3-8-22(13-19)37(39)40)16-34-36-27(20-6-4-7-21(15-20)29(31,32)33)35-25-10-2-1-9-23(25)28(36)38/h1-16H,17H2
• InChIKey: VHWNHLRRWLCHMD-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	7.11
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-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126291240) is 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1.

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

The InChIKey is VHWNHLRRWLCHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF3N4O4/c30-24-14-18(11-12-26(24)41-17-19-5-3-8-22(13-19)37(39)40)16-34-36-27(20-6-4-7-21(15-20)29(31,32)33)35-25-10-2-1-9-23(25)28(36)38/h1-16H,17H2.

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

3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 578.93 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126291240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).