ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid

C19H27NO3 — CID 142004811

IUPACethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid
SMILESCC.CC.O=C(O)CCc1cccc(COc2ccccc2)n1
InChIInChI=1S/C15H15NO3.2C2H6/c17-15(18)10-9-12-5-4-6-13(16-12)11-19-14-7-2-1-3-8-14;2*1-2/h1-8H,9-11H2,(H,17,18);2*1-2H3
InChIKeyJIVJZKQIPDJBAO-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.73
Rot. Bonds6

About ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid

ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid (PubChem CID 142004811) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Nameethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid
PubChem CID142004811
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid
SMILESCC.CC.O=C(O)CCc1cccc(COc2ccccc2)n1
InChIInChI=1S/C15H15NO3.2C2H6/c17-15(18)10-9-12-5-4-6-13(16-12)11-19-14-7-2-1-3-8-14;2*1-2/h1-8H,9-11H2,(H,17,18);2*1-2H3
InChIKeyJIVJZKQIPDJBAO-UHFFFAOYSA-N
XLogP4.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(2-carboxyethyl)-2-pyridinyl]propanoic acid
CID 22717208
6-(phenoxymethyl)pyridine-2-carboxylic acid
CID 54566453
2-hydroxy-N-[[6-(phenoxymethyl)-2-pyridinyl]methyl]acetamide
CID 167239871
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098
3-[4-[[6-(cyclopropylmethylsulfanyl)-2-pyridinyl]methoxy]phenyl]propanoic acid
CID 74221856
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
[6-(phenoxycarbonyloxymethyl)-2-pyridinyl]methyl phenyl carbonate
CID 165352260
6-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903358
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[[6-[(2-carboxyphenoxy)methyl]-2-pyridinyl]methoxy]benzoic acid
CID 15529741
9-phenoxynonanoic acid
CID 15887638
6-[(4-chlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903207

Frequently Asked Questions

What is the IUPAC name of ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid?
The IUPAC name of ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid (CID 142004811) is ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid?
The canonical SMILES for ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid is CC.CC.O=C(O)CCc1cccc(COc2ccccc2)n1.
What is the InChIKey of ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid?
The InChIKey is JIVJZKQIPDJBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.2C2H6/c17-15(18)10-9-12-5-4-6-13(16-12)11-19-14-7-2-1-3-8-14;2*1-2/h1-8H,9-11H2,(H,17,18);2*1-2H3.
What are the key properties of ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid?
ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid has a molecular weight of 317.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[6-(phenoxymethyl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 142004811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).