2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C30H34FNO7 — CID 22234124

About 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22234124) has the molecular formula C30H34FNO7 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234124
• Molecular Formula: C30H34FNO7
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Oc2ccc(OC)cc2)cc1)C(=O)O
• InChI: InChI=1S/C30H34FNO7/c1-3-37-28(29(33)34)21-23-8-12-26(13-9-23)38-20-19-32(18-4-5-22-6-10-24(31)11-7-22)30(35)39-27-16-14-25(36-2)15-17-27/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,34)
• InChIKey: BAWJXXVFJPXPMX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22234124) is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Oc2ccc(OC)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is BAWJXXVFJPXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO7/c1-3-37-28(29(33)34)21-23-8-12-26(13-9-23)38-20-19-32(18-4-5-22-6-10-24(31)11-7-22)30(35)39-27-16-14-25(36-2)15-17-27/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,34).

What are the key properties of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 539.60 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).