4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one

C17H19IO3 — CID 102381185

IUPAC4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one
SMILESCCC1=C(/C=C(\I)C(C)(C)O)C(c2ccccc2)OC1=O
InChIInChI=1S/C17H19IO3/c1-4-12-13(10-14(18)17(2,3)20)15(21-16(12)19)11-8-6-5-7-9-11/h5-10,15,20H,4H2,1-3H3/b14-10-
InChIKeyFBJRGBPXEPPAPB-UVTDQMKNSA-N
MW398.24 g/mol
LogP4.08
Rot. Bonds4

About 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one

4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one (PubChem CID 102381185) has the molecular formula C17H19IO3 and a molecular weight of 398.24 g/mol. Its IUPAC name is 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one
PubChem CID102381185
Molecular FormulaC17H19IO3
Molecular Weight398.24 g/mol
Exact Mass398.04
IUPAC Name4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one
SMILESCCC1=C(/C=C(\I)C(C)(C)O)C(c2ccccc2)OC1=O
InChIInChI=1S/C17H19IO3/c1-4-12-13(10-14(18)17(2,3)20)15(21-16(12)19)11-8-6-5-7-9-11/h5-10,15,20H,4H2,1-3H3/b14-10-
InChIKeyFBJRGBPXEPPAPB-UVTDQMKNSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylpenta-1,2-dienyl)-2-phenyl-4-prop-2-enyl-2H-furan-5-one
CID 102181929
3-(5-oxo-2-phenyl-4-propyl-2H-furan-3-yl)-2-phenyl-4-propyl-2H-furan-5-one
CID 5250336
(2S)-2,3-diphenyl-4-propyl-2H-furan-5-one
CID 101165719
2-phenyl-3-prop-2-enyl-4-propyl-2H-furan-5-one
CID 10922728
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882
[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
CID 1038866
4-methyl-5-oxo-2-phenyl-2H-furan-3-carboxylic acid
CID 141356262
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
4-amino-3-hydroxy-2-phenyl-2H-furan-5-one
CID 71437125
3-[(Z)-1-bromonon-2-en-2-yl]-4-methyl-2-phenyl-2H-furan-5-one
CID 101430382
(2R)-3-[(Z)-1-bromonon-2-en-2-yl]-4-methyl-2-phenyl-2H-furan-5-one
CID 101430395

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one?
The IUPAC name of 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one (CID 102381185) is 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one.
What is the SMILES notation for 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one?
The canonical SMILES for 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one is CCC1=C(/C=C(\I)C(C)(C)O)C(c2ccccc2)OC1=O.
What is the InChIKey of 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one?
The InChIKey is FBJRGBPXEPPAPB-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H19IO3/c1-4-12-13(10-14(18)17(2,3)20)15(21-16(12)19)11-8-6-5-7-9-11/h5-10,15,20H,4H2,1-3H3/b14-10-.
What are the key properties of 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one?
4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one has a molecular weight of 398.24 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(Z)-3-hydroxy-2-iodo-3-methylbut-1-enyl]-2-phenyl-2H-furan-5-one is sourced from PubChem (CID 102381185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).