2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C31H36FNO7 — CID 22233818

About 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22233818) has the molecular formula C31H36FNO7 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233818
• Molecular Formula: C31H36FNO7
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C31H36FNO7/c1-4-38-29(30(34)35)21-24-10-14-26(15-11-24)39-19-18-33(17-5-6-23-8-12-25(32)13-9-23)31(36)40-28-20-22(2)7-16-27(28)37-3/h7-16,20,29H,4-6,17-19,21H2,1-3H3,(H,34,35)
• InChIKey: QTUZFCDACZRDCU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.69
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-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22233818) is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is QTUZFCDACZRDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO7/c1-4-38-29(30(34)35)21-24-10-14-26(15-11-24)39-19-18-33(17-5-6-23-8-12-25(32)13-9-23)31(36)40-28-20-22(2)7-16-27(28)37-3/h7-16,20,29H,4-6,17-19,21H2,1-3H3,(H,34,35).

What are the key properties of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 553.63 g/mol, XLogP of 5.69, 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-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).