4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid

C31H30FN3O7 — CID 139322854

About 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid

4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid (PubChem CID 139322854) has the molecular formula C31H30FN3O7 and a molecular weight of 575.59 g/mol. Its IUPAC name is 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid
• PubChem CID: 139322854
• Molecular Formula: C31H30FN3O7
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.21
• IUPAC Name: 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCOCCOCc3ccc(C(=O)O)c(N=O)c3)c(C3CC3)cc12
• InChI: InChI=1S/C31H30FN3O7/c1-33-30(36)28-24-15-23(19-3-4-19)25(16-27(24)42-29(28)20-5-7-21(32)8-6-20)34-10-11-40-12-13-41-17-18-2-9-22(31(37)38)26(14-18)35-39/h2,5-9,14-16,19,34H,3-4,10-13,17H2,1H3,(H,33,36)(H,37,38)
• InChIKey: HHAWPYRFLAXETH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 139.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid?

The IUPAC name of 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid (CID 139322854) is 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid.

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

The canonical SMILES for 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCOCCOCc3ccc(C(=O)O)c(N=O)c3)c(C3CC3)cc12.

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

The InChIKey is HHAWPYRFLAXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O7/c1-33-30(36)28-24-15-23(19-3-4-19)25(16-27(24)42-29(28)20-5-7-21(32)8-6-20)34-10-11-40-12-13-41-17-18-2-9-22(31(37)38)26(14-18)35-39/h2,5-9,14-16,19,34H,3-4,10-13,17H2,1H3,(H,33,36)(H,37,38).

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

4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid has a molecular weight of 575.59 g/mol, XLogP of 6.22, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid is sourced from PubChem (CID 139322854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).