bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate

C39H14F30N4O7 — CID 139234281

IUPACbis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCOc1cc(C(=O)Oc2ccc(-c3noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)cc(C(=O)Oc2ccc(-c3noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C39H14F30N4O7/c1-76-19-11-15(22(74)77-17-6-2-13(3-7-17)20-70-24(79-72-20)26(40,41)28(44,45)30(48,49)32(52,53)34(56,57)36(60,61)38(64,65)66)10-16(12-19)23(75)78-18-8-4-14(5-9-18)21-71-25(80-73-21)27(42,43)29(46,47)31(50,51)33(54,55)35(58,59)37(62,63)39(67,68)69/h2-12H,1H3
InChIKeyCPNPTBQJBWYZGX-UHFFFAOYSA-N
MW1220.50 g/mol
LogP13.89
Rot. Bonds19

About bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate

bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate (PubChem CID 139234281) has the molecular formula C39H14F30N4O7 and a molecular weight of 1220.50 g/mol. Its IUPAC name is bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate
PubChem CID139234281
Molecular FormulaC39H14F30N4O7
Molecular Weight1220.50 g/mol
Exact Mass1220.04
IUPAC Namebis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCOc1cc(C(=O)Oc2ccc(-c3noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)cc(C(=O)Oc2ccc(-c3noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C39H14F30N4O7/c1-76-19-11-15(22(74)77-17-6-2-13(3-7-17)20-70-24(79-72-20)26(40,41)28(44,45)30(48,49)32(52,53)34(56,57)36(60,61)38(64,65)66)10-16(12-19)23(75)78-18-8-4-14(5-9-18)21-71-25(80-73-21)27(42,43)29(46,47)31(50,51)33(54,55)35(58,59)37(62,63)39(67,68)69/h2-12H,1H3
InChIKeyCPNPTBQJBWYZGX-UHFFFAOYSA-N
XLogP13.89
TPSA139.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.50
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate (CID 139234281) is bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate is COc1cc(C(=O)Oc2ccc(-c3noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)cc(C(=O)Oc2ccc(-c3noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)c1.
What is the InChIKey of bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
The InChIKey is CPNPTBQJBWYZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H14F30N4O7/c1-76-19-11-15(22(74)77-17-6-2-13(3-7-17)20-70-24(79-72-20)26(40,41)28(44,45)30(48,49)32(52,53)34(56,57)36(60,61)38(64,65)66)10-16(12-19)23(75)78-18-8-4-14(5-9-18)21-71-25(80-73-21)27(42,43)29(46,47)31(50,51)33(54,55)35(58,59)37(62,63)39(67,68)69/h2-12H,1H3.
What are the key properties of bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate has a molecular weight of 1220.50 g/mol, XLogP of 13.89, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 139234281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).