5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid

C14H14O4 — CID 62269914

IUPAC5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1ccc(OCc2cc(C(=O)O)co2)cc1C
InChIInChI=1S/C14H14O4/c1-9-3-4-12(5-10(9)2)18-8-13-6-11(7-17-13)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJOMVEQQFUJEXCL-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.17
Rot. Bonds4

About 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid

5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid (PubChem CID 62269914) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid
PubChem CID62269914
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1ccc(OCc2cc(C(=O)O)co2)cc1C
InChIInChI=1S/C14H14O4/c1-9-3-4-12(5-10(9)2)18-8-13-6-11(7-17-13)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJOMVEQQFUJEXCL-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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Related Compounds

5-[(4-ethoxyphenoxy)methyl]furan-3-carboxylic acid
CID 62268499
azane;5-[(4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 131666805
5-[(3-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 55055645
5-[[4-(2-methoxyethyl)phenoxy]methyl]furan-3-carboxylic acid
CID 62269033
5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 102723937
5-[(3,5-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 55055887
5-[(3-fluoro-4-methylphenoxy)methyl]furan-3-carbohydrazide
CID 107171042
5-[(2-ethylphenoxy)methyl]furan-3-carboxylic acid
CID 55055885
5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-3-carboxylic acid
CID 103288827
5-[(3-methylphenoxy)methyl]furan-3-carbohydrazide
CID 63576172
5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 62267266
5-[(2-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 62269373

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid (CID 62269914) is 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid is Cc1ccc(OCc2cc(C(=O)O)co2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is JOMVEQQFUJEXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-3-4-12(5-10(9)2)18-8-13-6-11(7-17-13)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid?
5-[(3,4-dimethylphenoxy)methyl]furan-3-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 5-[(3,4-dimethylphenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62269914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).