2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid

C14H12O4 — CID 53423826

IUPAC2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid
SMILESC=CCC1(c2ccccc2)C=C(C(=O)O)C(=O)O1
InChIInChI=1S/C14H12O4/c1-2-8-14(10-6-4-3-5-7-10)9-11(12(15)16)13(17)18-14/h2-7,9H,1,8H2,(H,15,16)
InChIKeyXSEBYMFVMUABDK-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.03
Rot. Bonds4

About 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid

2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid (PubChem CID 53423826) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid
PubChem CID53423826
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid
SMILESC=CCC1(c2ccccc2)C=C(C(=O)O)C(=O)O1
InChIInChI=1S/C14H12O4/c1-2-8-14(10-6-4-3-5-7-10)9-11(12(15)16)13(17)18-14/h2-7,9H,1,8H2,(H,15,16)
InChIKeyXSEBYMFVMUABDK-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid?
The IUPAC name of 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid (CID 53423826) is 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid.
What is the SMILES notation for 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid?
The canonical SMILES for 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid is C=CCC1(c2ccccc2)C=C(C(=O)O)C(=O)O1.
What is the InChIKey of 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid?
The InChIKey is XSEBYMFVMUABDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-2-8-14(10-6-4-3-5-7-10)9-11(12(15)16)13(17)18-14/h2-7,9H,1,8H2,(H,15,16).
What are the key properties of 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid?
2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid is sourced from PubChem (CID 53423826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).