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

C38H35N3O3 — CID 126301176

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one (PubChem CID 126301176) has the molecular formula C38H35N3O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126301176
• Molecular Formula: C38H35N3O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.27
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccccc3)ccc3ccccc23)cc1C(C)C
• InChI: InChI=1S/C38H35N3O3/c1-5-43-36-21-26(4)32(22-31(36)25(2)3)37-40-34-18-12-11-17-30(34)38(42)41(37)39-23-33-29-16-10-9-15-28(29)19-20-35(33)44-24-27-13-7-6-8-14-27/h6-23,25H,5,24H2,1-4H3
• InChIKey: CSVZNFVXFFYBBN-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	8.51
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 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one (CID 126301176) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccccc3)ccc3ccccc23)cc1C(C)C.

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

The InChIKey is CSVZNFVXFFYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O3/c1-5-43-36-21-26(4)32(22-31(36)25(2)3)37-40-34-18-12-11-17-30(34)38(42)41(37)39-23-33-29-16-10-9-15-28(29)19-20-35(33)44-24-27-13-7-6-8-14-27/h6-23,25H,5,24H2,1-4H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one has a molecular weight of 581.72 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).