4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid

C20H23NO4 — CID 70367122

IUPAC4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)CN2CCC(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C20H23NO4/c22-18-7-5-14(6-8-18)15-9-11-21(12-10-15)13-19(23)16-1-3-17(4-2-16)20(24)25/h1-8,15,19,22-23H,9-13H2,(H,24,25)
InChIKeyMTMWOUCOVJBKCA-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.00
Rot. Bonds5

About 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid

4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid (PubChem CID 70367122) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid
PubChem CID70367122
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)CN2CCC(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C20H23NO4/c22-18-7-5-14(6-8-18)15-9-11-21(12-10-15)13-19(23)16-1-3-17(4-2-16)20(24)25/h1-8,15,19,22-23H,9-13H2,(H,24,25)
InChIKeyMTMWOUCOVJBKCA-UHFFFAOYSA-N
XLogP3.00
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-bromophenyl)-2-(4-phenylpiperidin-1-yl)ethanol
CID 15048614
4-(1-hydroxy-2-pyrrolidin-1-ylethyl)phenol
CID 11492169
(1R)-1-(4-cyclopentylphenyl)-2-morpholin-4-ylethanol
CID 1229946
1-(4-cyclopentylphenyl)-2-morpholin-4-ylethanol
CID 3070078
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
2-(4-phenylpiperidin-1-yl)-1-(4-tributylstannylphenyl)ethanol
CID 19696304
4-[(4-cyclohexylphenyl)-sulfanylmethyl]benzoic acid
CID 22216670
4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373387
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
1-[(2R)-2-hydroxy-2-phenylethyl]piperidine-4-carboxamide
CID 718707
(4-chlorophenyl)-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methanone
CID 110902032
4-[1-hydroxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzoic acid
CID 166307772

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid (CID 70367122) is 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(C(O)CN2CCC(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is MTMWOUCOVJBKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-18-7-5-14(6-8-18)15-9-11-21(12-10-15)13-19(23)16-1-3-17(4-2-16)20(24)25/h1-8,15,19,22-23H,9-13H2,(H,24,25).
What are the key properties of 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid?
4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[4-(4-hydroxyphenyl)piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 70367122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).