3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H32F3NO7 — CID 22230155

About 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230155) has the molecular formula C30H32F3NO7 and a molecular weight of 575.58 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230155
• Molecular Formula: C30H32F3NO7
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.21
• IUPAC Name: 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C30H32F3NO7/c1-2-39-28(29(35)36)18-21-6-11-25(12-7-21)40-17-15-34(30(37)41-27-13-10-24(32)19-26(27)33)14-3-16-38-20-22-4-8-23(31)9-5-22/h4-13,19,28H,2-3,14-18,20H2,1H3,(H,35,36)
• InChIKey: CLXHTEHLQVPPGD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.62
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-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230155) is 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccc(F)cc2)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is CLXHTEHLQVPPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO7/c1-2-39-28(29(35)36)18-21-6-11-25(12-7-21)40-17-15-34(30(37)41-27-13-10-24(32)19-26(27)33)14-3-16-38-20-22-4-8-23(31)9-5-22/h4-13,19,28H,2-3,14-18,20H2,1H3,(H,35,36).

What are the key properties of 3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 575.58 g/mol, XLogP of 5.62, 16 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-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).