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

C26H24FNO5 — CID 163534227

IUPAC4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
SMILESCOc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cnoc3)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H24FNO5/c1-15-20(7-5-19(29)8-17-13-28-33-14-17)23-12-18(27)4-6-21(23)22(15)9-16-10-24(31-2)26(30)25(11-16)32-3/h4,6,9-14,30H,5,7-8H2,1-3H3/b22-9-
InChIKeyOTDSEFQRYBLDMT-AFPJDJCSSA-N
MW449.48 g/mol
LogP5.46
Rot. Bonds8

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

4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one (PubChem CID 163534227) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
PubChem CID163534227
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
SMILESCOc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cnoc3)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H24FNO5/c1-15-20(7-5-19(29)8-17-13-28-33-14-17)23-12-18(27)4-6-21(23)22(15)9-16-10-24(31-2)26(30)25(11-16)32-3/h4,6,9-14,30H,5,7-8H2,1-3H3/b22-9-
InChIKeyOTDSEFQRYBLDMT-AFPJDJCSSA-N
XLogP5.46
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.46
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-[(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
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
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
[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
CID 163435315
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]-1H-pyrazole-4-carboxamide
CID 151762981
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 150960311
[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-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158144302
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051

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-(1,2-oxazol-4-yl)butan-2-one?
The IUPAC name of 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one (CID 163534227) is 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-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-(1,2-oxazol-4-yl)butan-2-one?
The canonical SMILES for 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one is COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cnoc3)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-(1,2-oxazol-4-yl)butan-2-one?
The InChIKey is OTDSEFQRYBLDMT-AFPJDJCSSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-15-20(7-5-19(29)8-17-13-28-33-14-17)23-12-18(27)4-6-21(23)22(15)9-16-10-24(31-2)26(30)25(11-16)32-3/h4,6,9-14,30H,5,7-8H2,1-3H3/b22-9-.
What are the key properties of 4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one?
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one has a molecular weight of 449.48 g/mol, XLogP of 5.46, 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-(1,2-oxazol-4-yl)butan-2-one is sourced from PubChem (CID 163534227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).