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

C29H31NO6 — CID 71510549

IUPAC4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
SMILESCOc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=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)
InChIKeyMQPLEYZADTXAJA-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.04
Rot. Bonds8

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 Name4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
PubChem CID71510549
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
SMILESCOc1cc(O)c(C(CC(=O)N2CCC(c3ccccc3)CC2)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=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)
InChIKeyMQPLEYZADTXAJA-UHFFFAOYSA-N
XLogP5.04
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).