3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid

C37H44FN3O4 — CID 174201391

About 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 174201391) has the molecular formula C37H44FN3O4 and a molecular weight of 613.77 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 174201391
• Molecular Formula: C37H44FN3O4
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.33
• IUPAC Name: 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: CCCCCCc1cn(C(C)(C)c2cc(COc3cccc(C(CC(=O)O)C4CC4)c3)ccc2-c2cc(OC)ccc2F)nn1
• InChI: InChI=1S/C37H44FN3O4/c1-5-6-7-8-11-28-23-41(40-39-28)37(2,3)34-19-25(13-17-31(34)33-21-29(44-4)16-18-35(33)38)24-45-30-12-9-10-27(20-30)32(22-36(42)43)26-14-15-26/h9-10,12-13,16-21,23,26,32H,5-8,11,14-15,22,24H2,1-4H3,(H,42,43)
• InChIKey: CVMJYGLWSCXTKM-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid (CID 174201391) is 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid is CCCCCCc1cn(C(C)(C)c2cc(COc3cccc(C(CC(=O)O)C4CC4)c3)ccc2-c2cc(OC)ccc2F)nn1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is CVMJYGLWSCXTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN3O4/c1-5-6-7-8-11-28-23-41(40-39-28)37(2,3)34-19-25(13-17-31(34)33-21-29(44-4)16-18-35(33)38)24-45-30-12-9-10-27(20-30)32(22-36(42)43)26-14-15-26/h9-10,12-13,16-21,23,26,32H,5-8,11,14-15,22,24H2,1-4H3,(H,42,43).

What are the key properties of 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 613.77 g/mol, XLogP of 8.55, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 174201391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).