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

C13H11ClO4 — CID 877499

IUPAC4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccccc1Cl
InChIInChI=1S/C13H11ClO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyRJQKXNXJUSWHDZ-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.52
Rot. Bonds4

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

4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 877499) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID877499
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccccc1Cl
InChIInChI=1S/C13H11ClO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyRJQKXNXJUSWHDZ-UHFFFAOYSA-N
XLogP3.52
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.52
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-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 877499) is 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is RJQKXNXJUSWHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 877499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).