4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid

C20H18O5 — CID 10427236

IUPAC4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C20H18O5/c1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyBRDLIFYQXFHZGL-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.54
Rot. Bonds6

About 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid

4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 10427236) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID10427236
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C20H18O5/c1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyBRDLIFYQXFHZGL-UHFFFAOYSA-N
XLogP4.54
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 10427236) is 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is BRDLIFYQXFHZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-16(11-19(25-13)20(21)22)12-24-18-9-5-15(6-10-18)14-3-7-17(23-2)8-4-14/h3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 10427236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).