ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate

C17H20O4 — CID 86084941

IUPACethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
SMILESCCCCC1OC(=O)C(c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C17H20O4/c1-3-5-11-13-15(16(18)20-4-2)14(17(19)21-13)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3
InChIKeyVXIADZWMPFCSCG-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate

ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate (PubChem CID 86084941) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
PubChem CID86084941
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
SMILESCCCCC1OC(=O)C(c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C17H20O4/c1-3-5-11-13-15(16(18)20-4-2)14(17(19)21-13)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3
InChIKeyVXIADZWMPFCSCG-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-5-oxo-4-phenyl-2-propan-2-yl-2H-furan-3-carboxylate
CID 101448168
ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 59180469
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 10543108
ethyl 3-[(2R)-4-methoxy-5-oxo-3-phenyl-2H-furan-2-yl]propanoate
CID 154723951
(4R)-3-amino-4-butyl-2-phenylcyclobut-2-en-1-one
CID 76764195
diethyl 2,6-dimethyl-4-phenyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 141416845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate?
The IUPAC name of ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate (CID 86084941) is ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate is CCCCC1OC(=O)C(c2ccccc2)=C1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate?
The InChIKey is VXIADZWMPFCSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-5-11-13-15(16(18)20-4-2)14(17(19)21-13)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3.
What are the key properties of ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate?
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate is sourced from PubChem (CID 86084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).