4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid

C14H12ClNO3 — CID 168984872

IUPAC4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)O
InChIInChI=1S/C14H12ClNO3/c1-8-5-10(12(7-16-8)14(17)18)11-6-9(15)3-4-13(11)19-2/h3-7H,1-2H3,(H,17,18)/i2D3
InChIKeyYTORVSMPIABLLJ-BMSJAHLVSA-N
MW280.73 g/mol
LogP3.42
Rot. Bonds4

About 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid

4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid (PubChem CID 168984872) has the molecular formula C14H12ClNO3 and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid
PubChem CID168984872
Molecular FormulaC14H12ClNO3
Molecular Weight280.73 g/mol
Exact Mass280.07
IUPAC Name4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)O
InChIInChI=1S/C14H12ClNO3/c1-8-5-10(12(7-16-8)14(17)18)11-6-9(15)3-4-13(11)19-2/h3-7H,1-2H3,(H,17,18)/i2D3
InChIKeyYTORVSMPIABLLJ-BMSJAHLVSA-N
XLogP3.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
CID 166163521
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxylic acid
CID 163391109
4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
2-amino-5-(5-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
CID 53223935
6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463
2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
CID 177237992
4-chloro-2-(5-chloro-2-formyloxyphenyl)benzoic acid
CID 58253927
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
methyl 4-(4-chloro-2-fluorophenyl)-6-methylpyridine-3-carboxylate
CID 86695958
4-(5-bromo-2-methoxy-4-methylsulfanylphenyl)-6-methylpyridine-3-carboxylic acid
CID 167245834
4-(5-chloro-2-methoxyphenyl)-N-[6-(5-cyano-2-pyridinyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide
CID 168984795

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid (CID 168984872) is 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid is [2H]C([2H])([2H])Oc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)O.
What is the InChIKey of 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is YTORVSMPIABLLJ-BMSJAHLVSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-8-5-10(12(7-16-8)14(17)18)11-6-9(15)3-4-13(11)19-2/h3-7H,1-2H3,(H,17,18)/i2D3.
What are the key properties of 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid?
4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 280.73 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 168984872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).