[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

C40H30F26NOP — CID 101407727

IUPAC[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
SMILESCC(C)C1COC(c2ccccc2P(c2ccccc2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N1
InChIInChI=1S/C40H30F26NOP/c1-20(2)24-19-68-28(67-24)23-11-5-8-14-27(23)69(25-12-6-3-9-21(25)15-17-29(41,42)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)63)26-13-7-4-10-22(26)16-18-30(43,44)32(47,48)34(51,52)36(55,56)38(59,60)40(64,65)66/h3-14,20,24H,15-19H2,1-2H3
InChIKeyIUXKSIMNKWAKGR-UHFFFAOYSA-N
MW1065.61 g/mol
LogP13.59
Rot. Bonds19

About [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane (PubChem CID 101407727) has the molecular formula C40H30F26NOP and a molecular weight of 1065.61 g/mol. Its IUPAC name is [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane.

Molecular Properties

Compound Name[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
PubChem CID101407727
Molecular FormulaC40H30F26NOP
Molecular Weight1065.61 g/mol
Exact Mass1065.16
IUPAC Name[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
SMILESCC(C)C1COC(c2ccccc2P(c2ccccc2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N1
InChIInChI=1S/C40H30F26NOP/c1-20(2)24-19-68-28(67-24)23-11-5-8-14-27(23)69(25-12-6-3-9-21(25)15-17-29(41,42)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)63)26-13-7-4-10-22(26)16-18-30(43,44)32(47,48)34(51,52)36(55,56)38(59,60)40(64,65)66/h3-14,20,24H,15-19H2,1-2H3
InChIKeyIUXKSIMNKWAKGR-UHFFFAOYSA-N
XLogP13.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.61
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane?
The IUPAC name of [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane (CID 101407727) is [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane.
What is the SMILES notation for [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane?
The canonical SMILES for [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane is CC(C)C1COC(c2ccccc2P(c2ccccc2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=N1.
What is the InChIKey of [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane?
The InChIKey is IUXKSIMNKWAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F26NOP/c1-20(2)24-19-68-28(67-24)23-11-5-8-14-27(23)69(25-12-6-3-9-21(25)15-17-29(41,42)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)63)26-13-7-4-10-22(26)16-18-30(43,44)32(47,48)34(51,52)36(55,56)38(59,60)40(64,65)66/h3-14,20,24H,15-19H2,1-2H3.
What are the key properties of [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane?
[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane has a molecular weight of 1065.61 g/mol, XLogP of 13.59, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane is sourced from PubChem (CID 101407727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).