3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid

C13H12O4 — CID 774802

IUPAC3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
SMILESCc1cc(COc2ccccc2)oc1C(=O)O
InChIInChI=1S/C13H12O4/c1-9-7-11(17-12(9)13(14)15)8-16-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15)
InChIKeyAJUGKZCPMRYOAV-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.87
Rot. Bonds4

About 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid

3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid (PubChem CID 774802) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
PubChem CID774802
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
SMILESCc1cc(COc2ccccc2)oc1C(=O)O
InChIInChI=1S/C13H12O4/c1-9-7-11(17-12(9)13(14)15)8-16-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15)
InChIKeyAJUGKZCPMRYOAV-UHFFFAOYSA-N
XLogP2.87
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid (CID 774802) is 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid is Cc1cc(COc2ccccc2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid?
The InChIKey is AJUGKZCPMRYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-9-7-11(17-12(9)13(14)15)8-16-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid?
3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 774802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).