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

C24H19ClF2O2 — CID 168720200

IUPAC6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)=C(CC(c1ccccc1)c1ccc2c(c1)OCCO2)c1cccc(Cl)c1
InChIInChI=1S/C24H19ClF2O2/c25-19-8-4-7-17(13-19)21(24(26)27)15-20(16-5-2-1-3-6-16)18-9-10-22-23(14-18)29-12-11-28-22/h1-10,13-14,20H,11-12,15H2
InChIKeyPIIWYOYSWSFYJV-UHFFFAOYSA-N
MW412.86 g/mol
LogP6.94
Rot. Bonds5

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

6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 168720200) has the molecular formula C24H19ClF2O2 and a molecular weight of 412.86 g/mol. Its IUPAC name is 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID168720200
Molecular FormulaC24H19ClF2O2
Molecular Weight412.86 g/mol
Exact Mass412.10
IUPAC Name6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)=C(CC(c1ccccc1)c1ccc2c(c1)OCCO2)c1cccc(Cl)c1
InChIInChI=1S/C24H19ClF2O2/c25-19-8-4-7-17(13-19)21(24(26)27)15-20(16-5-2-1-3-6-16)18-9-10-22-23(14-18)29-12-11-28-22/h1-10,13-14,20H,11-12,15H2
InChIKeyPIIWYOYSWSFYJV-UHFFFAOYSA-N
XLogP6.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

6-[3-(1,3-benzodioxol-5-yl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
CID 168720209
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
6-[(Z)-3-chloro-1,3-diphenylprop-2-enyl]-2,3-dihydro-1,4-benzodioxine
CID 101410011
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084137
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 2496961
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropan-1-ol
CID 65189468
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine (CID 168720200) is 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine is FC(F)=C(CC(c1ccccc1)c1ccc2c(c1)OCCO2)c1cccc(Cl)c1.
What is the InChIKey of 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is PIIWYOYSWSFYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2O2/c25-19-8-4-7-17(13-19)21(24(26)27)15-20(16-5-2-1-3-6-16)18-9-10-22-23(14-18)29-12-11-28-22/h1-10,13-14,20H,11-12,15H2.
What are the key properties of 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 412.86 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-chlorophenyl)-4,4-difluoro-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 168720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).