2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

C36H36FN3O5 — CID 126286552

About 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126286552) has the molecular formula C36H36FN3O5 and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286552
• Molecular Formula: C36H36FN3O5
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.26
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3ccccc3F)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C36H36FN3O5/c1-7-44-31-16-23(4)28(19-27(31)22(2)3)35-39-30-15-11-9-13-26(30)36(41)40(35)38-20-24-17-32(42-5)34(33(18-24)43-6)45-21-25-12-8-10-14-29(25)37/h8-20,22H,7,21H2,1-6H3
• InChIKey: KAPRGTWPIQAUQG-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126286552) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3ccccc3F)c(OC)c2)cc1C(C)C.

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

The InChIKey is KAPRGTWPIQAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O5/c1-7-44-31-16-23(4)28(19-27(31)22(2)3)35-39-30-15-11-9-13-26(30)36(41)40(35)38-20-24-17-32(42-5)34(33(18-24)43-6)45-21-25-12-8-10-14-29(25)37/h8-20,22H,7,21H2,1-6H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 609.70 g/mol, XLogP of 7.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).