2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

C29H25Br2ClN4O3 — CID 126320241

About 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126320241) has the molecular formula C29H25Br2ClN4O3 and a molecular weight of 672.81 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126320241
• Molecular Formula: C29H25Br2ClN4O3
• Molecular Weight: 672.81 g/mol
• Exact Mass: 670.00
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H25Br2ClN4O3/c30-20-7-13-26(39-17-27(37)34-23-10-8-22(32)9-11-23)19(14-20)16-33-36-28(18-4-2-1-3-5-18)35-25-12-6-21(31)15-24(25)29(36)38/h6-16,18H,1-5,17H2,(H,34,37)
• InChIKey: QKHUKFPWXMOZHX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
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-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126320241) is 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is QKHUKFPWXMOZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br2ClN4O3/c30-20-7-13-26(39-17-27(37)34-23-10-8-22(32)9-11-23)19(14-20)16-33-36-28(18-4-2-1-3-5-18)35-25-12-6-21(31)15-24(25)29(36)38/h6-16,18H,1-5,17H2,(H,34,37).

What are the key properties of 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 672.81 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).