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

C29H30F3NO6 — CID 22233492

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

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233492) has the molecular formula C29H30F3NO6 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233492
• Molecular Formula: C29H30F3NO6
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.20
• IUPAC Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C29H30F3NO6/c1-2-37-27(28(34)35)18-21-7-11-23(12-8-21)38-17-16-33(15-3-4-20-5-9-22(30)10-6-20)29(36)39-24-13-14-25(31)26(32)19-24/h5-14,19,27H,2-4,15-18H2,1H3,(H,34,35)
• InChIKey: VGKCCJLQXKLKEG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233492) is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O.

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

The InChIKey is VGKCCJLQXKLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO6/c1-2-37-27(28(34)35)18-21-7-11-23(12-8-21)38-17-16-33(15-3-4-20-5-9-22(30)10-6-20)29(36)39-24-13-14-25(31)26(32)19-24/h5-14,19,27H,2-4,15-18H2,1H3,(H,34,35).

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

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 545.55 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).