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

C32H38FNO8 — CID 22231222

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

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231222) has the molecular formula C32H38FNO8 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231222
• Molecular Formula: C32H38FNO8
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.26
• IUPAC Name: 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C32H38FNO8/c1-4-39-30(31(35)36)22-24-8-12-26(13-9-24)41-20-18-34(17-5-6-19-40-27-14-10-25(33)11-15-27)32(37)42-29-21-23(2)7-16-28(29)38-3/h7-16,21,30H,4-6,17-20,22H2,1-3H3,(H,35,36)
• InChIKey: RTEDQCRBUSQIAN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.91
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 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231222) is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O.

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

The InChIKey is RTEDQCRBUSQIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO8/c1-4-39-30(31(35)36)22-24-8-12-26(13-9-24)41-20-18-34(17-5-6-19-40-27-14-10-25(33)11-15-27)32(37)42-29-21-23(2)7-16-28(29)38-3/h7-16,21,30H,4-6,17-20,22H2,1-3H3,(H,35,36).

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

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 583.65 g/mol, XLogP of 5.91, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).