3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C33H45NO6 — CID 22234561

About 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234561) has the molecular formula C33H45NO6 and a molecular weight of 551.72 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234561
• Molecular Formula: C33H45NO6
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.32
• IUPAC Name: 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O
• InChI: InChI=1S/C33H45NO6/c1-2-38-31(32(35)36)23-26-14-17-29(18-15-26)39-22-21-34(20-7-6-11-25-9-4-3-5-10-25)33(37)40-30-19-16-27-12-8-13-28(27)24-30/h14-19,24-25,31H,2-13,20-23H2,1H3,(H,35,36)
• InChIKey: CTQDZRKLXOQCTH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	6.84
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(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234561) is 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is CTQDZRKLXOQCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO6/c1-2-38-31(32(35)36)23-26-14-17-29(18-15-26)39-22-21-34(20-7-6-11-25-9-4-3-5-10-25)33(37)40-30-19-16-27-12-8-13-28(27)24-30/h14-19,24-25,31H,2-13,20-23H2,1H3,(H,35,36).

What are the key properties of 3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 551.72 g/mol, XLogP of 6.84, 15 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(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).