2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one

C27H21BrIN3O3 — CID 126313124

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313124) has the molecular formula C27H21BrIN3O3 and a molecular weight of 642.29 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313124
• Molecular Formula: C27H21BrIN3O3
• Molecular Weight: 642.29 g/mol
• Exact Mass: 640.98
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C27H21BrIN3O3/c1-3-16(2)34-24-10-8-17(12-21(24)29)15-30-32-26(31-22-7-5-4-6-20(22)27(32)33)25-14-18-13-19(28)9-11-23(18)35-25/h4-16H,3H2,1-2H3/t16-/m1/s1
• InChIKey: QPAJIQSQDIQQJS-MRXNPFEDSA-N
• XLogP: 7.24
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.29
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one (CID 126313124) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1I.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is QPAJIQSQDIQQJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21BrIN3O3/c1-3-16(2)34-24-10-8-17(12-21(24)29)15-30-32-26(31-22-7-5-4-6-20(22)27(32)33)25-14-18-13-19(28)9-11-23(18)35-25/h4-16H,3H2,1-2H3/t16-/m1/s1.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 642.29 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).