2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate

C51H68N2O9 — CID 158978312

IUPAC2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate
SMILESCOCOc1ccc(Cc2c(C)cc(OCC(=O)OC)c(C)c2C)nc1C1CCCC(C)C1.Cc1cc(OCC(=O)O)c(C)c(C)c1Cc1ccc(O)c(C2CCCC(C)C2)n1
InChIInChI=1S/C27H37NO5.C24H31NO4/c1-17-8-7-9-21(12-17)27-24(33-16-30-5)11-10-22(28-27)14-23-18(2)13-25(20(4)19(23)3)32-15-26(29)31-6;1-14-6-5-7-18(10-14)24-21(26)9-8-19(25-24)12-20-15(2)11-22(17(4)16(20)3)29-13-23(27)28/h10-11,13,17,21H,7-9,12,14-16H2,1-6H3;8-9,11,14,18,26H,5-7,10,12-13H2,1-4H3,(H,27,28)
InChIKeyJORCCFBTJDFKPI-UHFFFAOYSA-N
MW853.11 g/mol
LogP10.49
Rot. Bonds15

About 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate

2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate (PubChem CID 158978312) has the molecular formula C51H68N2O9 and a molecular weight of 853.11 g/mol. Its IUPAC name is 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate
PubChem CID158978312
Molecular FormulaC51H68N2O9
Molecular Weight853.11 g/mol
Exact Mass852.49
IUPAC Name2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate
SMILESCOCOc1ccc(Cc2c(C)cc(OCC(=O)OC)c(C)c2C)nc1C1CCCC(C)C1.Cc1cc(OCC(=O)O)c(C)c(C)c1Cc1ccc(O)c(C2CCCC(C)C2)n1
InChIInChI=1S/C27H37NO5.C24H31NO4/c1-17-8-7-9-21(12-17)27-24(33-16-30-5)11-10-22(28-27)14-23-18(2)13-25(20(4)19(23)3)32-15-26(29)31-6;1-14-6-5-7-18(10-14)24-21(26)9-8-19(25-24)12-20-15(2)11-22(17(4)16(20)3)29-13-23(27)28/h10-11,13,17,21H,7-9,12,14-16H2,1-6H3;8-9,11,14,18,26H,5-7,10,12-13H2,1-4H3,(H,27,28)
InChIKeyJORCCFBTJDFKPI-UHFFFAOYSA-N
XLogP10.49
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.11
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate?
The IUPAC name of 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate (CID 158978312) is 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate.
What is the SMILES notation for 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate?
The canonical SMILES for 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate is COCOc1ccc(Cc2c(C)cc(OCC(=O)OC)c(C)c2C)nc1C1CCCC(C)C1.Cc1cc(OCC(=O)O)c(C)c(C)c1Cc1ccc(O)c(C2CCCC(C)C2)n1.
What is the InChIKey of 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate?
The InChIKey is JORCCFBTJDFKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5.C24H31NO4/c1-17-8-7-9-21(12-17)27-24(33-16-30-5)11-10-22(28-27)14-23-18(2)13-25(20(4)19(23)3)32-15-26(29)31-6;1-14-6-5-7-18(10-14)24-21(26)9-8-19(25-24)12-20-15(2)11-22(17(4)16(20)3)29-13-23(27)28/h10-11,13,17,21H,7-9,12,14-16H2,1-6H3;8-9,11,14,18,26H,5-7,10,12-13H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate?
2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate has a molecular weight of 853.11 g/mol, XLogP of 10.49, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-hydroxy-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;methyl 2-[4-[[5-(methoxymethoxy)-6-(3-methylcyclohexyl)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetate is sourced from PubChem (CID 158978312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).