2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid

C39H47NO8 — CID 54199212

About 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid

2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid (PubChem CID 54199212) has the molecular formula C39H47NO8 and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• PubChem CID: 54199212
• Molecular Formula: C39H47NO8
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.33
• IUPAC Name: 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• SMILES: COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
• InChI: InChI=1S/C39H47NO8/c1-45-34-22-20-27(24-35(34)46-2)19-21-33(30-16-11-17-31(25-30)47-26-36(41)42)48-39(44)32-18-9-10-23-40(32)38(43)37(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3,5-6,11-13,16-17,20,22,24-25,29,32-33,37H,4,7-10,14-15,18-19,21,23,26H2,1-2H3,(H,41,42)
• InChIKey: POAFNNRQISTGEJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid (CID 54199212) is 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid is COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC.

What is the InChIKey of 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The InChIKey is POAFNNRQISTGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO8/c1-45-34-22-20-27(24-35(34)46-2)19-21-33(30-16-11-17-31(25-30)47-26-36(41)42)48-39(44)32-18-9-10-23-40(32)38(43)37(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3,5-6,11-13,16-17,20,22,24-25,29,32-33,37H,4,7-10,14-15,18-19,21,23,26H2,1-2H3,(H,41,42).

What are the key properties of 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid has a molecular weight of 657.80 g/mol, XLogP of 7.13, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[1-(2-cyclohexyl-2-phenylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 54199212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).