[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate

C28H33NO4 — CID 167055124

IUPAC[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
SMILESCC1C=CC=C(CN2CCC(COC(=O)C(O)(c3ccccc3)c3cccc(O)c3)CC2)C1
InChIInChI=1S/C28H33NO4/c1-21-7-5-8-23(17-21)19-29-15-13-22(14-16-29)20-33-27(31)28(32,24-9-3-2-4-10-24)25-11-6-12-26(30)18-25/h2-12,18,21-22,30,32H,13-17,19-20H2,1H3
InChIKeyLITFQMYBAXSHLN-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.41
Rot. Bonds7

About [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate

[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate (PubChem CID 167055124) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate.

Molecular Properties

Compound Name[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
PubChem CID167055124
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
SMILESCC1C=CC=C(CN2CCC(COC(=O)C(O)(c3ccccc3)c3cccc(O)c3)CC2)C1
InChIInChI=1S/C28H33NO4/c1-21-7-5-8-23(17-21)19-29-15-13-22(14-16-29)20-33-27(31)28(32,24-9-3-2-4-10-24)25-11-6-12-26(30)18-25/h2-12,18,21-22,30,32H,13-17,19-20H2,1H3
InChIKeyLITFQMYBAXSHLN-UHFFFAOYSA-N
XLogP4.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
CID 157100174
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
tert-butyl 4-[4-[[3-[2-[(1-benzylpiperidin-4-yl)methoxy]-1-hydroxy-2-oxo-1-phenylethyl]phenoxy]methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 135158596
4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
CID 71093394
(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate
CID 145136063
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
CID 134169268
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
(1-ethylpiperidin-4-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrochloride
CID 57376749
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate?
The IUPAC name of [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate (CID 167055124) is [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate.
What is the SMILES notation for [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate?
The canonical SMILES for [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate is CC1C=CC=C(CN2CCC(COC(=O)C(O)(c3ccccc3)c3cccc(O)c3)CC2)C1.
What is the InChIKey of [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate?
The InChIKey is LITFQMYBAXSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-21-7-5-8-23(17-21)19-29-15-13-22(14-16-29)20-33-27(31)28(32,24-9-3-2-4-10-24)25-11-6-12-26(30)18-25/h2-12,18,21-22,30,32H,13-17,19-20H2,1H3.
What are the key properties of [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate?
[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate has a molecular weight of 447.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate is sourced from PubChem (CID 167055124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).