2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid

C14H12O4 — CID 125457789

IUPAC2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid
SMILESCc1cc(-c2ccc(C=O)cc2)oc1CC(=O)O
InChIInChI=1S/C14H12O4/c1-9-6-13(18-12(9)7-14(16)17)11-4-2-10(8-15)3-5-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyWNXSUTMDIFSGPH-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.69
Rot. Bonds4

About 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid

2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid (PubChem CID 125457789) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid
PubChem CID125457789
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid
SMILESCc1cc(-c2ccc(C=O)cc2)oc1CC(=O)O
InChIInChI=1S/C14H12O4/c1-9-6-13(18-12(9)7-14(16)17)11-4-2-10(8-15)3-5-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyWNXSUTMDIFSGPH-UHFFFAOYSA-N
XLogP2.69
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid (CID 125457789) is 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid is Cc1cc(-c2ccc(C=O)cc2)oc1CC(=O)O.
What is the InChIKey of 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid?
The InChIKey is WNXSUTMDIFSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-6-13(18-12(9)7-14(16)17)11-4-2-10(8-15)3-5-11/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid?
2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid is sourced from PubChem (CID 125457789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).