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

C30H34FNO8 — CID 22232998

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

2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232998) has the molecular formula C30H34FNO8 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232998
• Molecular Formula: C30H34FNO8
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)Oc2cccc(OC)c2)cc1)C(=O)O
• InChI: InChI=1S/C30H34FNO8/c1-3-38-28(29(33)34)19-22-9-13-25(14-10-22)39-18-16-32(15-17-37-21-23-7-11-24(31)12-8-23)30(35)40-27-6-4-5-26(20-27)36-2/h4-14,20,28H,3,15-19,21H2,1-2H3,(H,33,34)
• InChIKey: LHFLVLVYWINFGB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.96
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-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22232998) is 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)Oc2cccc(OC)c2)cc1)C(=O)O.

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

The InChIKey is LHFLVLVYWINFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO8/c1-3-38-28(29(33)34)19-22-9-13-25(14-10-22)39-18-16-32(15-17-37-21-23-7-11-24(31)12-8-23)30(35)40-27-6-4-5-26(20-27)36-2/h4-14,20,28H,3,15-19,21H2,1-2H3,(H,33,34).

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

2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 555.60 g/mol, XLogP of 4.96, 16 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-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).