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

C35H32BrClN4O4 — CID 126286359

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

2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126286359) has the molecular formula C35H32BrClN4O4 and a molecular weight of 688.02 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126286359
• Molecular Formula: C35H32BrClN4O4
• Molecular Weight: 688.02 g/mol
• Exact Mass: 686.13
• IUPAC Name: 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)cc1C(C)C
• InChI: InChI=1S/C35H32BrClN4O4/c1-5-44-32-16-22(4)29(18-28(32)21(2)3)34-40-30-9-7-6-8-27(30)35(43)41(34)38-19-23-17-24(36)10-15-31(23)45-20-33(42)39-26-13-11-25(37)12-14-26/h6-19,21H,5,20H2,1-4H3,(H,39,42)
• InChIKey: AUFNYBJOHULESM-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.02
LogP ≤ 5	8.21
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-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126286359) is 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)cc1C(C)C.

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

The InChIKey is AUFNYBJOHULESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrClN4O4/c1-5-44-32-16-22(4)29(18-28(32)21(2)3)34-40-30-9-7-6-8-27(30)35(43)41(34)38-19-23-17-24(36)10-15-31(23)45-20-33(42)39-26-13-11-25(37)12-14-26/h6-19,21H,5,20H2,1-4H3,(H,39,42).

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

2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 688.02 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).