5-(3,5-dimethylphenoxy)furan-2-carboxylic acid

C13H12O4 — CID 28814724

IUPAC5-(3,5-dimethylphenoxy)furan-2-carboxylic acid
SMILESCc1cc(C)cc(Oc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H12O4/c1-8-5-9(2)7-10(6-8)16-12-4-3-11(17-12)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyBHUNAGQUELGXFT-UHFFFAOYSA-N
MW232.23 g/mol
LogP3.39
Rot. Bonds3

About 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid

5-(3,5-dimethylphenoxy)furan-2-carboxylic acid (PubChem CID 28814724) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethylphenoxy)furan-2-carboxylic acid
PubChem CID28814724
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name5-(3,5-dimethylphenoxy)furan-2-carboxylic acid
SMILESCc1cc(C)cc(Oc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H12O4/c1-8-5-9(2)7-10(6-8)16-12-4-3-11(17-12)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyBHUNAGQUELGXFT-UHFFFAOYSA-N
XLogP3.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenoxy)furan-2-carboxylic acid
CID 12604895
5-(4-iodophenoxy)furan-2-carboxylic acid
CID 62205649
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-(3,5-dimethylphenoxy)furan-2-carbonitrile
CID 28814798
5-[(2-ethyl-6-methyl-3-pyridinyl)oxy]furan-2-carboxylic acid
CID 103174527
5-(2-chlorophenoxy)furan-2-carboxylic acid
CID 28814727
5-(5-methoxy-2-nitrophenoxy)furan-2-carboxylic acid
CID 102702579
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid
CID 22398219
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-[2-(hydroxymethyl)phenoxy]furan-2-carboxylic acid
CID 55244838
5-(3-methoxypropoxy)furan-2-carboxylic acid
CID 62206697

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid?
The IUPAC name of 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid (CID 28814724) is 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid is Cc1cc(C)cc(Oc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid?
The InChIKey is BHUNAGQUELGXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8-5-9(2)7-10(6-8)16-12-4-3-11(17-12)13(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid?
5-(3,5-dimethylphenoxy)furan-2-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenoxy)furan-2-carboxylic acid is sourced from PubChem (CID 28814724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).