4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid

C29H31NO6 — CID 71510549

About 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid

4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid (PubChem CID 71510549) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
• PubChem CID: 71510549
• Molecular Formula: C29H31NO6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
• SMILES: COc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc(C(=O)O)cc2)c(OC)c1
• InChI: InChI=1S/C29H31NO6/c1-35-23-16-25(31)28(26(17-23)36-2)24(21-8-10-22(11-9-21)29(33)34)18-27(32)30-14-12-20(13-15-30)19-6-4-3-5-7-19/h3-11,16-17,20,24,31H,12-15,18H2,1-2H3,(H,33,34)
• InChIKey: MQPLEYZADTXAJA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid?

The IUPAC name of 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid (CID 71510549) is 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid.

What is the SMILES notation for 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid?

The canonical SMILES for 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid is COc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc(C(=O)O)cc2)c(OC)c1.

What is the InChIKey of 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid?

The InChIKey is MQPLEYZADTXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-35-23-16-25(31)28(26(17-23)36-2)24(21-8-10-22(11-9-21)29(33)34)18-27(32)30-14-12-20(13-15-30)19-6-4-3-5-7-19/h3-11,16-17,20,24,31H,12-15,18H2,1-2H3,(H,33,34).

What are the key properties of 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid?

4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid has a molecular weight of 489.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid is sourced from PubChem (CID 71510549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).