5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid

C13H12O4 — CID 11148966

IUPAC5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
SMILESCCC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C13H12O4/c1-2-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKeySUHZZFNDVLWPTL-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.86
Rot. Bonds3

About 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid

5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid (PubChem CID 11148966) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
PubChem CID11148966
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
SMILESCCC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C13H12O4/c1-2-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKeySUHZZFNDVLWPTL-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid
CID 76969700
5-benzyl-5-methyl-4-oxofuran-2-carboxylic acid
CID 117000037
pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate
CID 70558095
5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one
CID 11075631
5-(2,6-difluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
CID 11322762
sodium 5-ethyl-4-oxo-5-phenyl-1,3-oxazol-2-olate
CID 23686614
3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one
CID 70133587
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
5,5-diethyl-3,3-diphenyloxolane-2,4-dione
CID 17399151
(4S,5R)-5-ethyl-4-fluoro-5-phenyloxolan-2-one
CID 132559975
(3S,5S)-3,5-diethyl-3-hydroxy-5-phenyloxolan-2-one
CID 100946476
2-(5-oxo-2,3-diphenylfuran-2-yl)butanoate
CID 57374963

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid?
The IUPAC name of 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid (CID 11148966) is 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid is CCC1(c2ccccc2)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid?
The InChIKey is SUHZZFNDVLWPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid?
5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid is sourced from PubChem (CID 11148966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).