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

C36H36Cl2N4O3 — CID 126291782

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

3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126291782) has the molecular formula C36H36Cl2N4O3 and a molecular weight of 643.62 g/mol. Its IUPAC name is 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126291782
• Molecular Formula: C36H36Cl2N4O3
• Molecular Weight: 643.62 g/mol
• Exact Mass: 642.22
• IUPAC Name: 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCc2ccc(Cl)cc2Cl)cc1C(C)C
• InChI: InChI=1S/C36H36Cl2N4O3/c1-7-44-34-16-23(4)30(19-29(34)22(2)3)35-40-32-11-9-8-10-28(32)36(43)42(35)39-20-24-13-15-27(41(5)6)18-33(24)45-21-25-12-14-26(37)17-31(25)38/h8-20,22H,7,21H2,1-6H3
• InChIKey: XULUKRQDVWGFOF-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126291782) is 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCc2ccc(Cl)cc2Cl)cc1C(C)C.

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

The InChIKey is XULUKRQDVWGFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O3/c1-7-44-34-16-23(4)30(19-29(34)22(2)3)35-40-32-11-9-8-10-28(32)36(43)42(35)39-20-24-13-15-27(41(5)6)18-33(24)45-21-25-12-14-26(37)17-31(25)38/h8-20,22H,7,21H2,1-6H3.

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

3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 643.62 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).