4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one

C15H15IO2 — CID 45276563

IUPAC4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
SMILESCC1(C)OC(=O)C(C/C=C/c2ccccc2)=C1I
InChIInChI=1S/C15H15IO2/c1-15(2)13(16)12(14(17)18-15)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3/b9-6+
InChIKeySAFJPURNFRCCST-RMKNXTFCSA-N
MW354.19 g/mol
LogP4.11
Rot. Bonds3

About 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one

4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one (PubChem CID 45276563) has the molecular formula C15H15IO2 and a molecular weight of 354.19 g/mol. Its IUPAC name is 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one.

Molecular Properties

Compound Name4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
PubChem CID45276563
Molecular FormulaC15H15IO2
Molecular Weight354.19 g/mol
Exact Mass354.01
IUPAC Name4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
SMILESCC1(C)OC(=O)C(C/C=C/c2ccccc2)=C1I
InChIInChI=1S/C15H15IO2/c1-15(2)13(16)12(14(17)18-15)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3/b9-6+
InChIKeySAFJPURNFRCCST-RMKNXTFCSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-[(E)-3-phenylprop-2-enyl]furan
CID 45095037
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114
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CID 91021368
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249
(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
CID 15415733
benzene;but-1-enylbenzene
CID 157481332
(E)-5-phenylpent-4-enal
CID 11105652
acetic acid;stilbene
CID 172803728
3-methyl-3-[(E)-2-phenylethenyl]benzo[g][2]benzofuran-1-one
CID 122377823
1-[4-[(E)-3-phenylprop-1-enyl]phenyl]ethanone
CID 10633570
2-methyl-5-(3-phenylprop-2-enyl)-1,3,4-oxadiazole
CID 68949565
[(1E,4E)-hexa-1,4-dienyl]benzene
CID 13068859

Frequently Asked Questions

What is the IUPAC name of 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one?
The IUPAC name of 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one (CID 45276563) is 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one.
What is the SMILES notation for 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one?
The canonical SMILES for 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one is CC1(C)OC(=O)C(C/C=C/c2ccccc2)=C1I.
What is the InChIKey of 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one?
The InChIKey is SAFJPURNFRCCST-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H15IO2/c1-15(2)13(16)12(14(17)18-15)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3/b9-6+.
What are the key properties of 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one?
4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one has a molecular weight of 354.19 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one is sourced from PubChem (CID 45276563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).