3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid

C17H20O4 — CID 43120657

IUPAC3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCCC1OCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C17H20O4/c1-11-6-2-4-8-14(11)20-10-13-12-7-3-5-9-15(12)21-16(13)17(18)19/h3,5,7,9,11,14H,2,4,6,8,10H2,1H3,(H,18,19)
InChIKeyUDKUQIPRUPPKRO-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.23
Rot. Bonds4

About 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid

3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 43120657) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
PubChem CID43120657
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCCC1OCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C17H20O4/c1-11-6-2-4-8-14(11)20-10-13-12-7-3-5-9-15(12)21-16(13)17(18)19/h3,5,7,9,11,14H,2,4,6,8,10H2,1H3,(H,18,19)
InChIKeyUDKUQIPRUPPKRO-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

N-methyl-1-[2-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-3-yl]methanamine
CID 62443571
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120654
3-(piperidin-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 83211376
2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid
CID 43477499
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551070
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 65293886

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid (CID 43120657) is 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid is CC1CCCCC1OCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is UDKUQIPRUPPKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-11-6-2-4-8-14(11)20-10-13-12-7-3-5-9-15(12)21-16(13)17(18)19/h3,5,7,9,11,14H,2,4,6,8,10H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid?
3-[(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 3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 43120657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).