3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H35F2NO8 — CID 22230790

About 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230790) has the molecular formula C27H35F2NO8 and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230790
• Molecular Formula: C27H35F2NO8
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.23
• IUPAC Name: 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Oc2cccc(OC)c2)cc1)C(=O)O
• InChI: InChI=1S/C27H35F2NO8/c1-4-36-24(25(31)32)18-20-8-10-21(11-9-20)37-17-14-30(13-16-35-15-12-27(2,28)29)26(33)38-23-7-5-6-22(19-23)34-3/h5-11,19,24H,4,12-18H2,1-3H3,(H,31,32)
• InChIKey: BJRVUPIDVVVNMB-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230790) is 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Oc2cccc(OC)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is BJRVUPIDVVVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO8/c1-4-36-24(25(31)32)18-20-8-10-21(11-9-20)37-17-14-30(13-16-35-15-12-27(2,28)29)26(33)38-23-7-5-6-22(19-23)34-3/h5-11,19,24H,4,12-18H2,1-3H3,(H,31,32).

What are the key properties of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 539.57 g/mol, XLogP of 4.67, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).