3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol

C26H27BrN2O3 — CID 178090771

About 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol

3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol (PubChem CID 178090771) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
• PubChem CID: 178090771
• Molecular Formula: C26H27BrN2O3
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.12
• IUPAC Name: 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol
• SMILES: COCCOc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CCCO)cc1
• InChI: InChI=1S/C26H27BrN2O3/c1-31-16-17-32-22-11-8-20(9-12-22)26-28-24-13-10-21(27)18-23(24)25(29(26)14-5-15-30)19-6-3-2-4-7-19/h2-4,6-13,18,25,30H,5,14-17H2,1H3
• InChIKey: WHMDAQDUEKIRFC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol?

The IUPAC name of 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol (CID 178090771) is 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol.

What is the SMILES notation for 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol?

The canonical SMILES for 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol is COCCOc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CCCO)cc1.

What is the InChIKey of 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol?

The InChIKey is WHMDAQDUEKIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-31-16-17-32-22-11-8-20(9-12-22)26-28-24-13-10-21(27)18-23(24)25(29(26)14-5-15-30)19-6-3-2-4-7-19/h2-4,6-13,18,25,30H,5,14-17H2,1H3.

What are the key properties of 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol?

3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol has a molecular weight of 495.42 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-2-[4-(2-methoxyethoxy)phenyl]-4-phenyl-4H-quinazolin-3-yl]propan-1-ol is sourced from PubChem (CID 178090771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).