5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C13H12O6 — CID 854526

IUPAC5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(O[C@@H](C)C(=O)O)cc2c1C(=O)O
InChIInChI=1S/C13H12O6/c1-6-11(13(16)17)9-5-8(3-4-10(9)19-6)18-7(2)12(14)15/h3-5,7H,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyBDJZAKFLBOEMNK-ZETCQYMHSA-N
MW264.23 g/mol
LogP2.29
Rot. Bonds4

About 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 854526) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID854526
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(O[C@@H](C)C(=O)O)cc2c1C(=O)O
InChIInChI=1S/C13H12O6/c1-6-11(13(16)17)9-5-8(3-4-10(9)19-6)18-7(2)12(14)15/h3-5,7H,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyBDJZAKFLBOEMNK-ZETCQYMHSA-N
XLogP2.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 801057
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111
5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]propanoic acid
CID 82043387
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
CID 170347452

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 854526) is 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(O[C@@H](C)C(=O)O)cc2c1C(=O)O.
What is the InChIKey of 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is BDJZAKFLBOEMNK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12O6/c1-6-11(13(16)17)9-5-8(3-4-10(9)19-6)18-7(2)12(14)15/h3-5,7H,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 264.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).