3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one

C26H20F2O4 — CID 69398240

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one
SMILESCC1(O)OC(=O)C(/C=C/c2cccc(F)c2)=C1c1cccc(F)c1OCc1ccccc1
InChIInChI=1S/C26H20F2O4/c1-26(30)23(21(25(29)32-26)14-13-17-9-5-10-19(27)15-17)20-11-6-12-22(28)24(20)31-16-18-7-3-2-4-8-18/h2-15,30H,16H2,1H3/b14-13+
InChIKeyDDZQWNFGNCZESV-BUHFOSPRSA-N
MW434.44 g/mol
LogP5.28
Rot. Bonds6

About 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one

3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one (PubChem CID 69398240) has the molecular formula C26H20F2O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one
PubChem CID69398240
Molecular FormulaC26H20F2O4
Molecular Weight434.44 g/mol
Exact Mass434.13
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one
SMILESCC1(O)OC(=O)C(/C=C/c2cccc(F)c2)=C1c1cccc(F)c1OCc1ccccc1
InChIInChI=1S/C26H20F2O4/c1-26(30)23(21(25(29)32-26)14-13-17-9-5-10-19(27)15-17)20-11-6-12-22(28)24(20)31-16-18-7-3-2-4-8-18/h2-15,30H,16H2,1H3/b14-13+
InChIKeyDDZQWNFGNCZESV-BUHFOSPRSA-N
XLogP5.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one (CID 69398240) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one is CC1(O)OC(=O)C(/C=C/c2cccc(F)c2)=C1c1cccc(F)c1OCc1ccccc1.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one?
The InChIKey is DDZQWNFGNCZESV-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H20F2O4/c1-26(30)23(21(25(29)32-26)14-13-17-9-5-10-19(27)15-17)20-11-6-12-22(28)24(20)31-16-18-7-3-2-4-8-18/h2-15,30H,16H2,1H3/b14-13+.
What are the key properties of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one?
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one has a molecular weight of 434.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-(3-fluoro-2-phenylmethoxyphenyl)-5-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 69398240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).