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

C19H15ClO4 — CID 18444559

IUPAC4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClO4/c1-12-15(10-18(24-12)19(21)22)11-23-17-8-4-14(5-9-17)13-2-6-16(20)7-3-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyLACUZSOXORWOSX-UHFFFAOYSA-N
MW342.78 g/mol
LogP5.19
Rot. Bonds5

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

4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 18444559) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID18444559
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClO4/c1-12-15(10-18(24-12)19(21)22)11-23-17-8-4-14(5-9-17)13-2-6-16(20)7-3-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyLACUZSOXORWOSX-UHFFFAOYSA-N
XLogP5.19
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 18444559) is 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is LACUZSOXORWOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-12-15(10-18(24-12)19(21)22)11-23-17-8-4-14(5-9-17)13-2-6-16(20)7-3-13/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 18444559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).