6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid

C16H15NO4 — CID 115493828

IUPAC6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)Cc1ccc(OCc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H15NO4/c1-11(18)8-12-2-6-15(7-3-12)21-10-14-5-4-13(9-17-14)16(19)20/h2-7,9H,8,10H2,1H3,(H,19,20)
InChIKeyPWWNDCVIZVHYRL-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.49
Rot. Bonds6

About 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid

6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 115493828) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid
PubChem CID115493828
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)Cc1ccc(OCc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H15NO4/c1-11(18)8-12-2-6-15(7-3-12)21-10-14-5-4-13(9-17-14)16(19)20/h2-7,9H,8,10H2,1H3,(H,19,20)
InChIKeyPWWNDCVIZVHYRL-UHFFFAOYSA-N
XLogP2.49
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
1-[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]propan-2-one
CID 104797397
6-[(1-methylpyrazol-4-yl)oxymethyl]pyridine-3-carboxylic acid
CID 116792096
6-(methoxymethyl)pyridine-3-carboxylic acid;sulfur monoxide
CID 158651359
6-[(4-bromophenyl)methoxymethyl]pyridine-3-carboxylic acid
CID 82827551
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
4-[[5-[(dimethylamino)methyl]-2-pyridinyl]methoxy]benzamide
CID 141120481
6-[4-(2-oxopropyl)phenoxy]pyridine-3-carboxamide
CID 22087205
6-(2-hydroxypropyl)pyridine-3-carboxylic acid
CID 68757151
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
CID 161401140

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid (CID 115493828) is 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid is CC(=O)Cc1ccc(OCc2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is PWWNDCVIZVHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11(18)8-12-2-6-15(7-3-12)21-10-14-5-4-13(9-17-14)16(19)20/h2-7,9H,8,10H2,1H3,(H,19,20).
What are the key properties of 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid?
6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 115493828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).