1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone

C39H31F3O5S2 — CID 14604446

IUPAC1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)C1COC(OCc2ccccc2)C1C(Sc1ccccc1)(Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H31F3O5S2/c40-39(41,42)29-19-17-28(18-20-29)38(48-30-12-6-2-7-13-30,49-31-14-8-3-9-15-31)35-32(24-45-37(35)44-23-26-10-4-1-5-11-26)36(43)27-16-21-33-34(22-27)47-25-46-33/h1-22,32,35,37H,23-25H2
InChIKeyFCCFELFEHHOFHO-UHFFFAOYSA-N
MW700.80 g/mol
LogP9.86
Rot. Bonds11

About 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone

1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone (PubChem CID 14604446) has the molecular formula C39H31F3O5S2 and a molecular weight of 700.80 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone
PubChem CID14604446
Molecular FormulaC39H31F3O5S2
Molecular Weight700.80 g/mol
Exact Mass700.16
IUPAC Name1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)C1COC(OCc2ccccc2)C1C(Sc1ccccc1)(Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H31F3O5S2/c40-39(41,42)29-19-17-28(18-20-29)38(48-30-12-6-2-7-13-30,49-31-14-8-3-9-15-31)35-32(24-45-37(35)44-23-26-10-4-1-5-11-26)36(43)27-16-21-33-34(22-27)47-25-46-33/h1-22,32,35,37H,23-25H2
InChIKeyFCCFELFEHHOFHO-UHFFFAOYSA-N
XLogP9.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 69065664
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11886487
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate
CID 87047924
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-benzyl-4-(trifluoromethyl)benzamide
CID 83290392
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
tert-butyl (2R,5R)-2-(1,3-benzodioxole-5-carbonyl)-5-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 54564061
[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
CID 164674995
N-(1,3-benzodioxol-5-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 110752701
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)propan-1-one
CID 122366493

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone (CID 14604446) is 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)C1COC(OCc2ccccc2)C1C(Sc1ccccc1)(Sc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone?
The InChIKey is FCCFELFEHHOFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3O5S2/c40-39(41,42)29-19-17-28(18-20-29)38(48-30-12-6-2-7-13-30,49-31-14-8-3-9-15-31)35-32(24-45-37(35)44-23-26-10-4-1-5-11-26)36(43)27-16-21-33-34(22-27)47-25-46-33/h1-22,32,35,37H,23-25H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone?
1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone has a molecular weight of 700.80 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[bis(phenylsulfanyl)-[4-(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyoxolan-3-yl]methanone is sourced from PubChem (CID 14604446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).