ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate

C20H25ClN2O4 — CID 145100891

IUPACethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate
SMILESCC.COC(=O)c1ccnc(N2CCC(O)(c3ccc(O)cc3Cl)CC2)c1
InChIInChI=1S/C18H19ClN2O4.C2H6/c1-25-17(23)12-4-7-20-16(10-12)21-8-5-18(24,6-9-21)14-3-2-13(22)11-15(14)19;1-2/h2-4,7,10-11,22,24H,5-6,8-9H2,1H3;1-2H3
InChIKeyXKEVBZLUHBUZIK-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.74
Rot. Bonds3

About ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate

ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate (PubChem CID 145100891) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate
PubChem CID145100891
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Nameethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate
SMILESCC.COC(=O)c1ccnc(N2CCC(O)(c3ccc(O)cc3Cl)CC2)c1
InChIInChI=1S/C18H19ClN2O4.C2H6/c1-25-17(23)12-4-7-20-16(10-12)21-8-5-18(24,6-9-21)14-3-2-13(22)11-15(14)19;1-2/h2-4,7,10-11,22,24H,5-6,8-9H2,1H3;1-2H3
InChIKeyXKEVBZLUHBUZIK-UHFFFAOYSA-N
XLogP3.74
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate (CID 145100891) is ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate is CC.COC(=O)c1ccnc(N2CCC(O)(c3ccc(O)cc3Cl)CC2)c1.
What is the InChIKey of ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate?
The InChIKey is XKEVBZLUHBUZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4.C2H6/c1-25-17(23)12-4-7-20-16(10-12)21-8-5-18(24,6-9-21)14-3-2-13(22)11-15(14)19;1-2/h2-4,7,10-11,22,24H,5-6,8-9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate?
ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-(2-chloro-4-hydroxyphenyl)-4-hydroxypiperidin-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 145100891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).