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

C21H18O5 — CID 18444557

IUPAC4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-13(22)15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-12-18-11-20(21(23)24)26-14(18)2/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyKGCMYWHVGMFMKH-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.73
Rot. Bonds6

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

4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 18444557) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID18444557
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-13(22)15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-12-18-11-20(21(23)24)26-14(18)2/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyKGCMYWHVGMFMKH-UHFFFAOYSA-N
XLogP4.73
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.73
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-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 18444557) is 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is CC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.
What is the InChIKey of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is KGCMYWHVGMFMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-13(22)15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-12-18-11-20(21(23)24)26-14(18)2/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 18444557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).