3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H34F3NO7 — CID 22231511

About 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231511) has the molecular formula C31H34F3NO7 and a molecular weight of 589.61 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231511
• Molecular Formula: C31H34F3NO7
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.23
• IUPAC Name: 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C31H34F3NO7/c1-2-39-29(30(36)37)19-22-5-11-26(12-6-22)41-18-16-35(15-3-4-17-40-27-13-9-24(32)10-14-27)31(38)42-21-23-7-8-25(33)20-28(23)34/h5-14,20,29H,2-4,15-19,21H2,1H3,(H,36,37)
• InChIKey: JGQGLGPCGONIHO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	6.01
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-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231511) is 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is JGQGLGPCGONIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO7/c1-2-39-29(30(36)37)19-22-5-11-26(12-6-22)41-18-16-35(15-3-4-17-40-27-13-9-24(32)10-14-27)31(38)42-21-23-7-8-25(33)20-28(23)34/h5-14,20,29H,2-4,15-19,21H2,1H3,(H,36,37).

What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 589.61 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,4-difluorophenyl)methoxycarbonyl-[4-(4-fluorophenoxy)butyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).