3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H41F2NO6 — CID 22232891

About 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232891) has the molecular formula C31H41F2NO6 and a molecular weight of 561.67 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232891
• Molecular Formula: C31H41F2NO6
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.29
• IUPAC Name: 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C31H41F2NO6/c1-2-38-29(30(35)36)20-24-11-15-27(16-12-24)39-19-18-34(17-7-6-10-23-8-4-3-5-9-23)31(37)40-22-25-13-14-26(32)21-28(25)33/h11-16,21,23,29H,2-10,17-20,22H2,1H3,(H,35,36)
• InChIKey: DNIYHTONOBMIDQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232891) is 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)OCc2ccc(F)cc2F)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is DNIYHTONOBMIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2NO6/c1-2-38-29(30(35)36)20-24-11-15-27(16-12-24)39-19-18-34(17-7-6-10-23-8-4-3-5-9-23)31(37)40-22-25-13-14-26(32)21-28(25)33/h11-16,21,23,29H,2-10,17-20,22H2,1H3,(H,35,36).

What are the key properties of 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 561.67 g/mol, XLogP of 6.77, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)methoxycarbonyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).