acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide

C44H58N2O10 — CID 144808960

About acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide

acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide (PubChem CID 144808960) has the molecular formula C44H58N2O10 and a molecular weight of 774.95 g/mol. Its IUPAC name is acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide.

Molecular Properties

• Compound Name: acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide
• PubChem CID: 144808960
• Molecular Formula: C44H58N2O10
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.41
• IUPAC Name: acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide
• SMILES: C#C.CC.COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)CC2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC.NC(=O)c1ccccc1O
• InChI: InChI=1S/C33H43NO8.C7H7NO2.C2H6.C2H2/c1-39-29-17-15-24(19-30(29)40-2)14-16-28(25-11-8-12-26(21-25)41-22-32(36)37)42-33(38)27-13-6-7-18-34(27)31(35)20-23-9-4-3-5-10-23;8-7(10)5-3-1-2-4-6(5)9;2*1-2/h8,11-12,15,17,19,21,23,27-28H,3-7,9-10,13-14,16,18,20,22H2,1-2H3,(H,36,37);1-4,9H,(H2,8,10);1-2H3;1-2H
• InChIKey: JRSKEAHWIRCGBE-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 174.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide?

The IUPAC name of acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide (CID 144808960) is acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide.

What is the SMILES notation for acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide?

The canonical SMILES for acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide is C#C.CC.COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)CC2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC.NC(=O)c1ccccc1O.

What is the InChIKey of acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide?

The InChIKey is JRSKEAHWIRCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO8.C7H7NO2.C2H6.C2H2/c1-39-29-17-15-24(19-30(29)40-2)14-16-28(25-11-8-12-26(21-25)41-22-32(36)37)42-33(38)27-13-6-7-18-34(27)31(35)20-23-9-4-3-5-10-23;8-7(10)5-3-1-2-4-6(5)9;2*1-2/h8,11-12,15,17,19,21,23,27-28H,3-7,9-10,13-14,16,18,20,22H2,1-2H3,(H,36,37);1-4,9H,(H2,8,10);1-2H3;1-2H.

What are the key properties of acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide?

acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide has a molecular weight of 774.95 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide is sourced from PubChem (CID 144808960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).