3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C38H34ClN3O3 — CID 126290491

About 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126290491) has the molecular formula C38H34ClN3O3 and a molecular weight of 616.16 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126290491
• Molecular Formula: C38H34ClN3O3
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.23
• IUPAC Name: 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1C(C)C
• InChI: InChI=1S/C38H34ClN3O3/c1-5-44-36-20-25(4)32(21-31(36)24(2)3)37-41-34-13-9-8-12-30(34)38(43)42(37)40-22-33-29-11-7-6-10-27(29)16-19-35(33)45-23-26-14-17-28(39)18-15-26/h6-22,24H,5,23H2,1-4H3
• InChIKey: QZZMUBJIRLBCLZ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	9.16
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-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126290491) is 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc23)cc1C(C)C.

What is the InChIKey of 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is QZZMUBJIRLBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN3O3/c1-5-44-36-20-25(4)32(21-31(36)24(2)3)37-41-34-13-9-8-12-30(34)38(43)42(37)40-22-33-29-11-7-6-10-27(29)16-19-35(33)45-23-26-14-17-28(39)18-15-26/h6-22,24H,5,23H2,1-4H3.

What are the key properties of 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 616.16 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126290491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).