4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid

C20H23NO4 — CID 70045906

IUPAC4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid
SMILESCc1ccc(CC2(O)CCN(c3cc(O)ccc3C(=O)O)CC2)cc1
InChIInChI=1S/C20H23NO4/c1-14-2-4-15(5-3-14)13-20(25)8-10-21(11-9-20)18-12-16(22)6-7-17(18)19(23)24/h2-7,12,22,25H,8-11,13H2,1H3,(H,23,24)
InChIKeyYEJOREZZYCSHRR-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.97
Rot. Bonds4

About 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid

4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid (PubChem CID 70045906) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid
PubChem CID70045906
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid
SMILESCc1ccc(CC2(O)CCN(c3cc(O)ccc3C(=O)O)CC2)cc1
InChIInChI=1S/C20H23NO4/c1-14-2-4-15(5-3-14)13-20(25)8-10-21(11-9-20)18-12-16(22)6-7-17(18)19(23)24/h2-7,12,22,25H,8-11,13H2,1H3,(H,23,24)
InChIKeyYEJOREZZYCSHRR-UHFFFAOYSA-N
XLogP2.97
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid (CID 70045906) is 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid is Cc1ccc(CC2(O)CCN(c3cc(O)ccc3C(=O)O)CC2)cc1.
What is the InChIKey of 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid?
The InChIKey is YEJOREZZYCSHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-2-4-15(5-3-14)13-20(25)8-10-21(11-9-20)18-12-16(22)6-7-17(18)19(23)24/h2-7,12,22,25H,8-11,13H2,1H3,(H,23,24).
What are the key properties of 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid?
4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 70045906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).