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

C26H27NO3 — CID 170102385

IUPAC4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
SMILESCc1ccc(-c2ccccc2[C@H](O)C2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C26H27NO3/c1-18-6-8-19(9-7-18)23-4-2-3-5-24(23)25(28)20-14-16-27(17-15-20)22-12-10-21(11-13-22)26(29)30/h2-13,20,25,28H,14-17H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyVRHIGFCYAGKVRG-RUZDIDTESA-N
MW401.51 g/mol
LogP5.31
Rot. Bonds5

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

4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid (PubChem CID 170102385) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
PubChem CID170102385
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
SMILESCc1ccc(-c2ccccc2[C@H](O)C2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C26H27NO3/c1-18-6-8-19(9-7-18)23-4-2-3-5-24(23)25(28)20-14-16-27(17-15-20)22-12-10-21(11-13-22)26(29)30/h2-13,20,25,28H,14-17H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyVRHIGFCYAGKVRG-RUZDIDTESA-N
XLogP5.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329528
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
CID 66723574
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 58080228
4-[2-(1-hydroxyethyl)phenyl]benzoic acid
CID 152687080
ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
CID 86661881
4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329954
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
CID 131732793
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
CID 58080141
benzoic acid;4-methylbenzoic acid
CID 71272637
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid (CID 170102385) is 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid is Cc1ccc(-c2ccccc2[C@H](O)C2CCN(c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is VRHIGFCYAGKVRG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27NO3/c1-18-6-8-19(9-7-18)23-4-2-3-5-24(23)25(28)20-14-16-27(17-15-20)22-12-10-21(11-13-22)26(29)30/h2-13,20,25,28H,14-17H2,1H3,(H,29,30)/t25-/m1/s1.
What are the key properties of 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 170102385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).