4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid

C15H14O6 — CID 823651

IUPAC4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)O)c1COc1ccccc1C(=O)O
InChIInChI=1S/C15H14O6/c1-8-11(13(15(18)19)9(2)21-8)7-20-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBEWKMLRXDLXCW-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.87
Rot. Bonds5

About 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid

4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 823651) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID823651
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)O)c1COc1ccccc1C(=O)O
InChIInChI=1S/C15H14O6/c1-8-11(13(15(18)19)9(2)21-8)7-20-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBEWKMLRXDLXCW-UHFFFAOYSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid (CID 823651) is 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(C(=O)O)c1COc1ccccc1C(=O)O.
What is the InChIKey of 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is XBEWKMLRXDLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-8-11(13(15(18)19)9(2)21-8)7-20-12-6-4-3-5-10(12)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxyphenoxy)methyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 823651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).