[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate

C22H23BrN2O7 — CID 155517447

About [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate

[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate (PubChem CID 155517447) has the molecular formula C22H23BrN2O7 and a molecular weight of 507.34 g/mol. Its IUPAC name is [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate
• PubChem CID: 155517447
• Molecular Formula: C22H23BrN2O7
• Molecular Weight: 507.34 g/mol
• Exact Mass: 506.07
• IUPAC Name: [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate
• SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)C(C)(C)Br)c(OC)c3)nc2c1
• InChI: InChI=1S/C22H23BrN2O7/c1-22(2,23)21(27)32-18-15(30-5)7-11(8-16(18)31-6)19-24-13-9-12(28-3)10-14(29-4)17(13)20(26)25-19/h7-10H,1-6H3,(H,24,25,26)
• InChIKey: SLBWBCMXQLMGQA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate?

The IUPAC name of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate (CID 155517447) is [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate is COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)C(C)(C)Br)c(OC)c3)nc2c1.

What is the InChIKey of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate?

The InChIKey is SLBWBCMXQLMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O7/c1-22(2,23)21(27)32-18-15(30-5)7-11(8-16(18)31-6)19-24-13-9-12(28-3)10-14(29-4)17(13)20(26)25-19/h7-10H,1-6H3,(H,24,25,26).

What are the key properties of [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate?

[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate has a molecular weight of 507.34 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 155517447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).