6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine

C25H20F2O4 — CID 168720209

IUPAC6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)=C(CC(c1ccccc1)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20F2O4/c26-25(27)20(18-7-9-22-24(13-18)31-15-30-22)14-19(16-4-2-1-3-5-16)17-6-8-21-23(12-17)29-11-10-28-21/h1-9,12-13,19H,10-11,14-15H2
InChIKeyGBHPVAZCHIPMCH-UHFFFAOYSA-N
MW422.43 g/mol
LogP6.02
Rot. Bonds5

About 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine

6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 168720209) has the molecular formula C25H20F2O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID168720209
Molecular FormulaC25H20F2O4
Molecular Weight422.43 g/mol
Exact Mass422.13
IUPAC Name6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)=C(CC(c1ccccc1)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20F2O4/c26-25(27)20(18-7-9-22-24(13-18)31-15-30-22)14-19(16-4-2-1-3-5-16)17-6-8-21-23(12-17)29-11-10-28-21/h1-9,12-13,19H,10-11,14-15H2
InChIKeyGBHPVAZCHIPMCH-UHFFFAOYSA-N
XLogP6.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
CID 168720200
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
3-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10735812
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine (CID 168720209) is 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine is FC(F)=C(CC(c1ccccc1)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is GBHPVAZCHIPMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2O4/c26-25(27)20(18-7-9-22-24(13-18)31-15-30-22)14-19(16-4-2-1-3-5-16)17-6-8-21-23(12-17)29-11-10-28-21/h1-9,12-13,19H,10-11,14-15H2.
What are the key properties of 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 422.43 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 168720209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).