3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C33H25F3N4O5 — CID 126296558

About 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126296558) has the molecular formula C33H25F3N4O5 and a molecular weight of 614.58 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126296558
• Molecular Formula: C33H25F3N4O5
• Molecular Weight: 614.58 g/mol
• Exact Mass: 614.18
• IUPAC Name: 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H25F3N4O5/c1-3-8-23-15-22(17-29(44-2)30(23)45-20-21-9-6-12-26(16-21)40(42)43)19-37-39-31(24-10-7-11-25(18-24)33(34,35)36)38-28-14-5-4-13-27(28)32(39)41/h3-7,9-19H,1,8,20H2,2H3
• InChIKey: LPYDEJANZHYAFG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126296558) is 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is LPYDEJANZHYAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N4O5/c1-3-8-23-15-22(17-29(44-2)30(23)45-20-21-9-6-12-26(16-21)40(42)43)19-37-39-31(24-10-7-11-25(18-24)33(34,35)36)38-28-14-5-4-13-27(28)32(39)41/h3-7,9-19H,1,8,20H2,2H3.

What are the key properties of 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 614.58 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126296558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).