2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid

C27H35F3N2O6 — CID 22230313

About 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230313) has the molecular formula C27H35F3N2O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230313
• Molecular Formula: C27H35F3N2O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.24
• IUPAC Name: 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2cccc(OC)c2)cc1)C(=O)O
• InChI: InChI=1S/C27H35F3N2O6/c1-3-37-24(25(33)34)18-20-10-12-22(13-11-20)38-17-16-32(15-6-4-5-14-27(28,29)30)26(35)31-21-8-7-9-23(19-21)36-2/h7-13,19,24H,3-6,14-18H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: BBCGMKSEQZNDIU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid (CID 22230313) is 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2cccc(OC)c2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is BBCGMKSEQZNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O6/c1-3-37-24(25(33)34)18-20-10-12-22(13-11-20)38-17-16-32(15-6-4-5-14-27(28,29)30)26(35)31-21-8-7-9-23(19-21)36-2/h7-13,19,24H,3-6,14-18H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 540.58 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(3-methoxyphenyl)carbamoyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).