4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid

C15H16O4 — CID 22685434

IUPAC4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1cccc(C)c1OCc1cc(C(=O)O)oc1C
InChIInChI=1S/C15H16O4/c1-9-5-4-6-10(2)14(9)18-8-12-7-13(15(16)17)19-11(12)3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeySIXKMLOTUAREKC-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.48
Rot. Bonds4

About 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid

4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 22685434) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID22685434
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1cccc(C)c1OCc1cc(C(=O)O)oc1C
InChIInChI=1S/C15H16O4/c1-9-5-4-6-10(2)14(9)18-8-12-7-13(15(16)17)19-11(12)3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeySIXKMLOTUAREKC-UHFFFAOYSA-N
XLogP3.48
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

Analyze 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
4-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carbohydrazide
CID 63575453
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 22685434) is 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid is Cc1cccc(C)c1OCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is SIXKMLOTUAREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-5-4-6-10(2)14(9)18-8-12-7-13(15(16)17)19-11(12)3/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 22685434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).