3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C35H33Cl2N3O3 — CID 126284441

About 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126284441) has the molecular formula C35H33Cl2N3O3 and a molecular weight of 614.57 g/mol. Its IUPAC name is 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126284441
• Molecular Formula: C35H33Cl2N3O3
• Molecular Weight: 614.57 g/mol
• Exact Mass: 613.19
• IUPAC Name: 3-[[3,5-dichloro-4-[(4-methylphenyl)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(OCc3ccc(C)cc3)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C35H33Cl2N3O3/c1-6-42-32-15-23(5)28(18-27(32)21(2)3)34-39-31-10-8-7-9-26(31)35(41)40(34)38-19-25-16-29(36)33(30(37)17-25)43-20-24-13-11-22(4)12-14-24/h7-19,21H,6,20H2,1-5H3
• InChIKey: CKFIMAOIPDBCNM-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126284441) is 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3,5-dichloro-4-[(4-methylphenyl)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(OCc3ccc(C)cc3)c(Cl)c2)cc1C(C)C.

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

The InChIKey is CKFIMAOIPDBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O3/c1-6-42-32-15-23(5)28(18-27(32)21(2)3)34-39-31-10-8-7-9-26(31)35(41)40(34)38-19-25-16-29(36)33(30(37)17-25)43-20-24-13-11-22(4)12-14-24/h7-19,21H,6,20H2,1-5H3.

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

3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 614.57 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126284441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).