3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H14ClF3N6O6 — CID 126286425

About 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126286425) has the molecular formula C27H14ClF3N6O6 and a molecular weight of 610.89 g/mol. Its IUPAC name is 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126286425
• Molecular Formula: C27H14ClF3N6O6
• Molecular Weight: 610.89 g/mol
• Exact Mass: 610.06
• IUPAC Name: 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C27H14ClF3N6O6/c28-18-11-16(24(22(12-18)37(41)42)43-23-9-8-19(14-32-23)36(39)40)13-33-35-25(15-4-3-5-17(10-15)27(29,30)31)34-21-7-2-1-6-20(21)26(35)38/h1-14H
• InChIKey: KPPNKZXGSQEHAI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 155.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.89
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126286425) is 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is KPPNKZXGSQEHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14ClF3N6O6/c28-18-11-16(24(22(12-18)37(41)42)43-23-9-8-19(14-32-23)36(39)40)13-33-35-25(15-4-3-5-17(10-15)27(29,30)31)34-21-7-2-1-6-20(21)26(35)38/h1-14H.

What are the key properties of 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 610.89 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126286425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).