3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C34H30ClFN4O5 — CID 126309848

About 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126309848) has the molecular formula C34H30ClFN4O5 and a molecular weight of 629.09 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126309848
• Molecular Formula: C34H30ClFN4O5
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.19
• IUPAC Name: 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccccc3F)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C34H30ClFN4O5/c1-5-44-31-14-21(4)26(17-25(31)20(2)3)33-38-29-13-9-7-11-24(29)34(41)39(33)37-18-22-15-27(35)32(30(16-22)40(42)43)45-19-23-10-6-8-12-28(23)36/h6-18,20H,5,19H2,1-4H3
• InChIKey: JFSZPMFJHPTNPD-UHFFFAOYSA-N
• XLogP: 8.06
• 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	629.09
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126309848) is 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccccc3F)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is JFSZPMFJHPTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN4O5/c1-5-44-31-14-21(4)26(17-25(31)20(2)3)33-38-29-13-9-7-11-24(29)34(41)39(33)37-18-22-15-27(35)32(30(16-22)40(42)43)45-19-23-10-6-8-12-28(23)36/h6-18,20H,5,19H2,1-4H3.

What are the key properties of 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 629.09 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126309848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).