2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid

C16H13NO3 — CID 177038682

IUPAC2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(Cc3ccncc3)cc2c1C(=O)O
InChIInChI=1S/C16H13NO3/c1-10-15(16(18)19)13-9-12(2-3-14(13)20-10)8-11-4-6-17-7-5-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyZWABCWSYVIQGAI-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.43
Rot. Bonds3

About 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid

2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid (PubChem CID 177038682) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid
PubChem CID177038682
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(Cc3ccncc3)cc2c1C(=O)O
InChIInChI=1S/C16H13NO3/c1-10-15(16(18)19)13-9-12(2-3-14(13)20-10)8-11-4-6-17-7-5-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyZWABCWSYVIQGAI-UHFFFAOYSA-N
XLogP3.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
5-[(cyclopentylamino)methyl]-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038610
6-hydroxy-2-methyl-1-benzofuran-3-carboxylic acid
CID 22143529
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid
CID 28916619
5-hydroxy-6-iodo-2-methyl-1-benzofuran-3-carboxylic acid
CID 121472735
ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380236
2-methyl-5-[(1R)-2-pyrazin-2-ylcyclopropyl]-1-benzofuran-3-carboxylic acid
CID 177038556
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid
CID 96599221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid (CID 177038682) is 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(Cc3ccncc3)cc2c1C(=O)O.
What is the InChIKey of 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid?
The InChIKey is ZWABCWSYVIQGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-15(16(18)19)13-9-12(2-3-14(13)20-10)8-11-4-6-17-7-5-11/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid?
2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 177038682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).