4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid

C16H14ClNO5 — CID 14271893

IUPAC4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C)nc(CO)c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21)
InChIKeyLVNJJYWFSCGLNZ-UHFFFAOYSA-N
MW335.74 g/mol
LogP2.69
Rot. Bonds4

About 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid

4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid (PubChem CID 14271893) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid
PubChem CID14271893
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C)nc(CO)c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21)
InChIKeyLVNJJYWFSCGLNZ-UHFFFAOYSA-N
XLogP2.69
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid (CID 14271893) is 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid is COC(=O)c1c(C)nc(CO)c(C(=O)O)c1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid?
The InChIKey is LVNJJYWFSCGLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21).
What are the key properties of 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid?
4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid has a molecular weight of 335.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(hydroxymethyl)-5-methoxycarbonyl-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 14271893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).