2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C35H33FN4O4 — CID 126285305

About 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126285305) has the molecular formula C35H33FN4O4 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126285305
• Molecular Formula: C35H33FN4O4
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.25
• IUPAC Name: 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)Nc2cccc(F)c2)cc1C(C)C
• InChI: InChI=1S/C35H33FN4O4/c1-5-43-32-17-23(4)29(19-28(32)22(2)3)34-39-30-15-8-7-14-27(30)35(42)40(34)37-20-24-11-6-9-16-31(24)44-21-33(41)38-26-13-10-12-25(36)18-26/h6-20,22H,5,21H2,1-4H3,(H,38,41)
• InChIKey: GAWLGNNNBLJMQG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126285305) is 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)Nc2cccc(F)c2)cc1C(C)C.

What is the InChIKey of 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is GAWLGNNNBLJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O4/c1-5-43-32-17-23(4)29(19-28(32)22(2)3)34-39-30-15-8-7-14-27(30)35(42)40(34)37-20-24-11-6-9-16-31(24)44-21-33(41)38-26-13-10-12-25(36)18-26/h6-20,22H,5,21H2,1-4H3,(H,38,41).

What are the key properties of 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 592.67 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126285305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).