4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide

C32H26BrFN2O4 — CID 89091112

About 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide

4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide (PubChem CID 89091112) has the molecular formula C32H26BrFN2O4 and a molecular weight of 601.47 g/mol. Its IUPAC name is 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
• PubChem CID: 89091112
• Molecular Formula: C32H26BrFN2O4
• Molecular Weight: 601.47 g/mol
• Exact Mass: 600.11
• IUPAC Name: 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CNC(=O)c1ccc(OCc2ccnc(Br)c2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1
• InChI: InChI=1S/C32H26BrFN2O4/c1-19(2)16-36-32(38)23-6-9-28(39-18-20-11-12-35-30(33)13-20)25(15-23)22-5-10-29-26(14-22)27(17-37)31(40-29)21-3-7-24(34)8-4-21/h3-15,17,19H,16,18H2,1-2H3,(H,36,38)
• InChIKey: ZVTIEELRZFDGHA-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide (CID 89091112) is 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(OCc2ccnc(Br)c2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1.

What is the InChIKey of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?

The InChIKey is ZVTIEELRZFDGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrFN2O4/c1-19(2)16-36-32(38)23-6-9-28(39-18-20-11-12-35-30(33)13-20)25(15-23)22-5-10-29-26(14-22)27(17-37)31(40-29)21-3-7-24(34)8-4-21/h3-15,17,19H,16,18H2,1-2H3,(H,36,38).

What are the key properties of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?

4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 601.47 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 89091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).