2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide

C32H33FN4O4 — CID 71023125

About 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 71023125) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
• PubChem CID: 71023125
• Molecular Formula: C32H33FN4O4
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)C1c2cc(-c3cc(OCCn4ccnc4)cc(C(=O)NCC(C)C)c3)ccc2OC1c1ccc(F)cc1
• InChI: InChI=1S/C32H33FN4O4/c1-20(2)18-36-31(38)24-14-23(15-26(16-24)40-13-12-37-11-10-35-19-37)22-6-9-28-27(17-22)29(32(39)34-3)30(41-28)21-4-7-25(33)8-5-21/h4-11,14-17,19-20,29-30H,12-13,18H2,1-3H3,(H,34,39)(H,36,38)
• InChIKey: XDEJYEDPHREUMN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide (CID 71023125) is 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide is CNC(=O)C1c2cc(-c3cc(OCCn4ccnc4)cc(C(=O)NCC(C)C)c3)ccc2OC1c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?

The InChIKey is XDEJYEDPHREUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-20(2)18-36-31(38)24-14-23(15-26(16-24)40-13-12-37-11-10-35-19-37)22-6-9-28-27(17-22)29(32(39)34-3)30(41-28)21-4-7-25(33)8-5-21/h4-11,14-17,19-20,29-30H,12-13,18H2,1-3H3,(H,34,39)(H,36,38).

What are the key properties of 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-(2-imidazol-1-ylethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71023125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).