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

C36H35ClN4O6 — CID 126298806

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

3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126298806) has the molecular formula C36H35ClN4O6 and a molecular weight of 655.15 g/mol. Its IUPAC name is 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126298806
• Molecular Formula: C36H35ClN4O6
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.22
• IUPAC Name: 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)cc1C(C)C
• InChI: InChI=1S/C36H35ClN4O6/c1-6-45-32-15-23(5)29(19-28(32)22(3)4)35-39-31-14-9-8-13-27(31)36(42)40(35)38-20-25-17-30(37)34(33(18-25)46-7-2)47-21-24-11-10-12-26(16-24)41(43)44/h8-20,22H,6-7,21H2,1-5H3
• InChIKey: HUOKIIZWDNKASI-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126298806) is 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)cc1C(C)C.

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

The InChIKey is HUOKIIZWDNKASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O6/c1-6-45-32-15-23(5)29(19-28(32)22(3)4)35-39-31-14-9-8-13-27(31)36(42)40(35)38-20-25-17-30(37)34(33(18-25)46-7-2)47-21-24-11-10-12-26(16-24)41(43)44/h8-20,22H,6-7,21H2,1-5H3.

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

3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 655.15 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126298806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).