6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid

C17H18ClNO3 — CID 11595316

IUPAC6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid
SMILESCC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)O)n1
InChIInChI=1S/C17H18ClNO3/c1-11(2)10-22-16-7-6-13(18)8-12(16)9-14-4-3-5-15(19-14)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyMTYADRSQMINDAU-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.06
Rot. Bonds6

About 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid

6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid (PubChem CID 11595316) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid
PubChem CID11595316
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid
SMILESCC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)O)n1
InChIInChI=1S/C17H18ClNO3/c1-11(2)10-22-16-7-6-13(18)8-12(16)9-14-4-3-5-15(19-14)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyMTYADRSQMINDAU-UHFFFAOYSA-N
XLogP4.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid (CID 11595316) is 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid is CC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid?
The InChIKey is MTYADRSQMINDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11(2)10-22-16-7-6-13(18)8-12(16)9-14-4-3-5-15(19-14)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid?
6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid has a molecular weight of 319.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11595316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).