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

C25H16ClF3N4O4 — CID 126292764

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

3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126292764) has the molecular formula C25H16ClF3N4O4 and a molecular weight of 528.87 g/mol. Its IUPAC name is 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126292764
• Molecular Formula: C25H16ClF3N4O4
• Molecular Weight: 528.87 g/mol
• Exact Mass: 528.08
• IUPAC Name: 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: C=CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16ClF3N4O4/c1-2-10-37-22-19(26)11-15(12-21(22)33(35)36)14-30-32-23(16-6-5-7-17(13-16)25(27,28)29)31-20-9-4-3-8-18(20)24(32)34/h2-9,11-14H,1,10H2
• InChIKey: WPDISGFOUWGULH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.87
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126292764) is 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is C=CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is WPDISGFOUWGULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O4/c1-2-10-37-22-19(26)11-15(12-21(22)33(35)36)14-30-32-23(16-6-5-7-17(13-16)25(27,28)29)31-20-9-4-3-8-18(20)24(32)34/h2-9,11-14H,1,10H2.

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

3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 528.87 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126292764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).