5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid

C17H20O4 — CID 65293886

IUPAC5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCCC1OCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C17H20O4/c1-11-4-2-3-5-14(11)20-10-12-6-7-15-13(8-12)9-16(21-15)17(18)19/h6-9,11,14H,2-5,10H2,1H3,(H,18,19)
InChIKeyGELCQKUOTSLPDC-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.23
Rot. Bonds4

About 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid

5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65293886) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
PubChem CID65293886
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCCC1OCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C17H20O4/c1-11-4-2-3-5-14(11)20-10-12-6-7-15-13(8-12)9-16(21-15)17(18)19/h6-9,11,14H,2-5,10H2,1H3,(H,18,19)
InChIKeyGELCQKUOTSLPDC-UHFFFAOYSA-N
XLogP4.23
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 65339427
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 106199383
5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295059
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid
CID 43477499
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295449
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
CID 66277778
3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 43120657
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[(2-cyclopentyloxyacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690697
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid (CID 65293886) is 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid is CC1CCCCC1OCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is GELCQKUOTSLPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-11-4-2-3-5-14(11)20-10-12-6-7-15-13(8-12)9-16(21-15)17(18)19/h6-9,11,14H,2-5,10H2,1H3,(H,18,19).
What are the key properties of 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).