4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one

C26H27FO5S — CID 159320221

IUPAC4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one
SMILESCOc1cc(/C=C2/C(C)=C(CCC(=O)CC3OCCS3)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H27FO5S/c1-15-19(7-5-18(28)14-25-32-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(30-2)26(29)24(12-16)31-3/h4,6,10-13,25,29H,5,7-9,14H2,1-3H3/b21-10-
InChIKeyQHOILFAULPIRRI-FBHDLOMBSA-N
MW470.56 g/mol
LogP5.71
Rot. Bonds8

About 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one

4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one (PubChem CID 159320221) has the molecular formula C26H27FO5S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one
PubChem CID159320221
Molecular FormulaC26H27FO5S
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one
SMILESCOc1cc(/C=C2/C(C)=C(CCC(=O)CC3OCCS3)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H27FO5S/c1-15-19(7-5-18(28)14-25-32-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(30-2)26(29)24(12-16)31-3/h4,6,10-13,25,29H,5,7-9,14H2,1-3H3/b21-10-
InChIKeyQHOILFAULPIRRI-FBHDLOMBSA-N
XLogP5.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one
CID 163647828
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
CID 163534227
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
CID 151762981
[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 163546586
[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
CID 163435315
2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde
CID 153356409
N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide
CID 159320222

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one?
The IUPAC name of 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one (CID 159320221) is 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one.
What is the SMILES notation for 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one?
The canonical SMILES for 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one is COc1cc(/C=C2/C(C)=C(CCC(=O)CC3OCCS3)c3cc(F)ccc32)cc(OC)c1O.
What is the InChIKey of 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one?
The InChIKey is QHOILFAULPIRRI-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H27FO5S/c1-15-19(7-5-18(28)14-25-32-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(30-2)26(29)24(12-16)31-3/h4,6,10-13,25,29H,5,7-9,14H2,1-3H3/b21-10-.
What are the key properties of 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one?
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one has a molecular weight of 470.56 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one is sourced from PubChem (CID 159320221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).