4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole

C41H30Br2F4O7P2 — CID 90948588

IUPAC4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole
SMILESCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2
InChIInChI=1S/C21H16BrF2O4P.C20H14BrF2O3P/c1-2-26-16-13-17(18(22)20-19(16)27-21(23,24)28-20)29(25,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-13-12-16(17(21)19-18(13)25-20(22,23)26-19)27(24,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h3-13H,2H2,1H3;2-12H,1H3
InChIKeyIJDUQYOEXDEFTJ-UHFFFAOYSA-N
MW932.43 g/mol
LogP9.53
Rot. Bonds8

About 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole

4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole (PubChem CID 90948588) has the molecular formula C41H30Br2F4O7P2 and a molecular weight of 932.43 g/mol. Its IUPAC name is 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole
PubChem CID90948588
Molecular FormulaC41H30Br2F4O7P2
Molecular Weight932.43 g/mol
Exact Mass929.98
IUPAC Name4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole
SMILESCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2
InChIInChI=1S/C21H16BrF2O4P.C20H14BrF2O3P/c1-2-26-16-13-17(18(22)20-19(16)27-21(23,24)28-20)29(25,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-13-12-16(17(21)19-18(13)25-20(22,23)26-19)27(24,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h3-13H,2H2,1H3;2-12H,1H3
InChIKeyIJDUQYOEXDEFTJ-UHFFFAOYSA-N
XLogP9.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.43
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole?
The IUPAC name of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole (CID 90948588) is 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole?
The canonical SMILES for 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole is CCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c2c1OC(F)(F)O2.
What is the InChIKey of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole?
The InChIKey is IJDUQYOEXDEFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2O4P.C20H14BrF2O3P/c1-2-26-16-13-17(18(22)20-19(16)27-21(23,24)28-20)29(25,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-13-12-16(17(21)19-18(13)25-20(22,23)26-19)27(24,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h3-13H,2H2,1H3;2-12H,1H3.
What are the key properties of 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole?
4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole has a molecular weight of 932.43 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-diphenylphosphoryl-2,2-difluoro-7-methyl-1,3-benzodioxole;4-bromo-5-diphenylphosphoryl-7-ethoxy-2,2-difluoro-1,3-benzodioxole is sourced from PubChem (CID 90948588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).