3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid

C14H14O4 — CID 580604

IUPAC3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIInChI=1S/C14H14O4/c1-9-3-4-12(7-10(9)2)18-8-11-5-6-17-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJWVMSZBUUVSMRB-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.17
Rot. Bonds4

About 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid

3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 580604) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID580604
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIInChI=1S/C14H14O4/c1-9-3-4-12(7-10(9)2)18-8-11-5-6-17-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJWVMSZBUUVSMRB-UHFFFAOYSA-N
XLogP3.17
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid (CID 580604) is 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid is Cc1ccc(OCc2ccoc2C(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is JWVMSZBUUVSMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-3-4-12(7-10(9)2)18-8-11-5-6-17-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid?
3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 580604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).