4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid

C32H33FN2O5 — CID 139322862

About 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid

4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid (PubChem CID 139322862) has the molecular formula C32H33FN2O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid
• PubChem CID: 139322862
• Molecular Formula: C32H33FN2O5
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.24
• IUPAC Name: 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCCCOCc3ccc(C(=O)O)cc3)c(C3CC3)cc12
• InChI: InChI=1S/C32H33FN2O5/c1-34-31(36)29-26-17-25(21-9-10-21)27(18-28(26)40-30(29)22-11-13-24(33)14-12-22)35-15-3-2-4-16-39-19-20-5-7-23(8-6-20)32(37)38/h5-8,11-14,17-18,21,35H,2-4,9-10,15-16,19H2,1H3,(H,34,36)(H,37,38)
• InChIKey: BUHBCWJXVRCZCS-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 100.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
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 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?

The IUPAC name of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid (CID 139322862) is 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid.

What is the SMILES notation for 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?

The canonical SMILES for 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCCCOCc3ccc(C(=O)O)cc3)c(C3CC3)cc12.

What is the InChIKey of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?

The InChIKey is BUHBCWJXVRCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-34-31(36)29-26-17-25(21-9-10-21)27(18-28(26)40-30(29)22-11-13-24(33)14-12-22)35-15-3-2-4-16-39-19-20-5-7-23(8-6-20)32(37)38/h5-8,11-14,17-18,21,35H,2-4,9-10,15-16,19H2,1H3,(H,34,36)(H,37,38).

What are the key properties of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?

4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid has a molecular weight of 544.62 g/mol, XLogP of 6.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid is sourced from PubChem (CID 139322862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).