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

C16H13NO3 — CID 23320904

IUPAC3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid
SMILESCc1c(Cc2cccnc2)oc2ccc(C(=O)O)cc12
InChIInChI=1S/C16H13NO3/c1-10-13-8-12(16(18)19)4-5-14(13)20-15(10)7-11-3-2-6-17-9-11/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyJIHGBUFRCBSYBM-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.43
Rot. Bonds3

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

3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid (PubChem CID 23320904) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid
PubChem CID23320904
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid
SMILESCc1c(Cc2cccnc2)oc2ccc(C(=O)O)cc12
InChIInChI=1S/C16H13NO3/c1-10-13-8-12(16(18)19)4-5-14(13)20-15(10)7-11-3-2-6-17-9-11/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyJIHGBUFRCBSYBM-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

4-methyl-3-(2-pyridin-3-ylethoxy)benzoic acid
CID 63264970
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 13365788
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103236288
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
2-pyridin-3-yl-1-benzofuran-5-carboxylic acid
CID 66865227
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
CID 114103651
2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 110387930
3-(pyridin-3-ylmethyl)pyridine
CID 14762640

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid (CID 23320904) is 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid is Cc1c(Cc2cccnc2)oc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid?
The InChIKey is JIHGBUFRCBSYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-13-8-12(16(18)19)4-5-14(13)20-15(10)7-11-3-2-6-17-9-11/h2-6,8-9H,7H2,1H3,(H,18,19).
What are the key properties of 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid?
3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-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 3-methyl-2-(pyridin-3-ylmethyl)-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 23320904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).