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

C20H18O5 — CID 18444572

IUPAC4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C20H18O5/c1-13-17(10-19(25-13)20(22)23)12-24-18-8-6-16(7-9-18)15-4-2-14(11-21)3-5-15/h2-10,21H,11-12H2,1H3,(H,22,23)
InChIKeyCAMOKVWARIOULZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.02
Rot. Bonds6

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

4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 18444572) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID18444572
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C20H18O5/c1-13-17(10-19(25-13)20(22)23)12-24-18-8-6-16(7-9-18)15-4-2-14(11-21)3-5-15/h2-10,21H,11-12H2,1H3,(H,22,23)
InChIKeyCAMOKVWARIOULZ-UHFFFAOYSA-N
XLogP4.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
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-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 18444572) is 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is CAMOKVWARIOULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-17(10-19(25-13)20(22)23)12-24-18-8-6-16(7-9-18)15-4-2-14(11-21)3-5-15/h2-10,21H,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 18444572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).