3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid

C16H18O5 — CID 62381602

IUPAC3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1COCC1CCOCC1
InChIInChI=1S/C16H18O5/c17-16(18)15-13(12-3-1-2-4-14(12)21-15)10-20-9-11-5-7-19-8-6-11/h1-4,11H,5-10H2,(H,17,18)
InChIKeyNDDCOYMYZUOCIH-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.07
Rot. Bonds5

About 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid

3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 62381602) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID62381602
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1COCC1CCOCC1
InChIInChI=1S/C16H18O5/c17-16(18)15-13(12-3-1-2-4-14(12)21-15)10-20-9-11-5-7-19-8-6-11/h1-4,11H,5-10H2,(H,17,18)
InChIKeyNDDCOYMYZUOCIH-UHFFFAOYSA-N
XLogP3.07
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid (CID 62381602) is 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1COCC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is NDDCOYMYZUOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-16(18)15-13(12-3-1-2-4-14(12)21-15)10-20-9-11-5-7-19-8-6-11/h1-4,11H,5-10H2,(H,17,18).
What are the key properties of 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid?
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 62381602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).