2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid

C39H49NO10 — CID 69000981

About 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid

2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid (PubChem CID 69000981) has the molecular formula C39H49NO10 and a molecular weight of 691.82 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid
• PubChem CID: 69000981
• Molecular Formula: C39H49NO10
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.34
• IUPAC Name: 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid
• SMILES: C=C(OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)C1CCCCN1C(=O)C(CC)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C39H49NO10/c1-8-30(28-22-35(46-5)38(48-7)36(23-28)47-6)39(43)40-19-10-9-14-31(40)25(2)50-32(27-12-11-13-29(21-27)49-24-37(41)42)17-15-26-16-18-33(44-3)34(20-26)45-4/h11-13,16,18,20-23,30-32H,2,8-10,14-15,17,19,24H2,1,3-7H3,(H,41,42)
• InChIKey: BQGLHPJSVCMAGB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid (CID 69000981) is 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid is C=C(OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)C1CCCCN1C(=O)C(CC)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid?

The InChIKey is BQGLHPJSVCMAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO10/c1-8-30(28-22-35(46-5)38(48-7)36(23-28)47-6)39(43)40-19-10-9-14-31(40)25(2)50-32(27-12-11-13-29(21-27)49-24-37(41)42)17-15-26-16-18-33(44-3)34(20-26)45-4/h11-13,16,18,20-23,30-32H,2,8-10,14-15,17,19,24H2,1,3-7H3,(H,41,42).

What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid?

2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid has a molecular weight of 691.82 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]ethenoxy]propyl]phenoxy]acetic acid is sourced from PubChem (CID 69000981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).