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

C31H14F14N4O7 — CID 139234278

IUPACbis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCOc1cc(C(=O)Oc2ccc(-c3nc(C(F)(F)C(F)(F)C(F)(F)F)no3)cc2)cc(C(=O)Oc2ccc(-c3nc(C(F)(F)C(F)(F)C(F)(F)F)no3)cc2)c1
InChIInChI=1S/C31H14F14N4O7/c1-52-19-11-15(22(50)53-17-6-2-13(3-7-17)20-46-24(48-55-20)26(32,33)28(36,37)30(40,41)42)10-16(12-19)23(51)54-18-8-4-14(5-9-18)21-47-25(49-56-21)27(34,35)29(38,39)31(43,44)45/h2-12H,1H3
InChIKeyHLYVPYYYWFCCOM-UHFFFAOYSA-N
MW820.45 g/mol
LogP8.81
Rot. Bonds11

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

bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate (PubChem CID 139234278) has the molecular formula C31H14F14N4O7 and a molecular weight of 820.45 g/mol. Its IUPAC name is bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate
PubChem CID139234278
Molecular FormulaC31H14F14N4O7
Molecular Weight820.45 g/mol
Exact Mass820.06
IUPAC Namebis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCOc1cc(C(=O)Oc2ccc(-c3nc(C(F)(F)C(F)(F)C(F)(F)F)no3)cc2)cc(C(=O)Oc2ccc(-c3nc(C(F)(F)C(F)(F)C(F)(F)F)no3)cc2)c1
InChIInChI=1S/C31H14F14N4O7/c1-52-19-11-15(22(50)53-17-6-2-13(3-7-17)20-46-24(48-55-20)26(32,33)28(36,37)30(40,41)42)10-16(12-19)23(51)54-18-8-4-14(5-9-18)21-47-25(49-56-21)27(34,35)29(38,39)31(43,44)45/h2-12H,1H3
InChIKeyHLYVPYYYWFCCOM-UHFFFAOYSA-N
XLogP8.81
TPSA139.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.45
LogP ≤ 58.81
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate (CID 139234278) is bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate is COc1cc(C(=O)Oc2ccc(-c3nc(C(F)(F)C(F)(F)C(F)(F)F)no3)cc2)cc(C(=O)Oc2ccc(-c3nc(C(F)(F)C(F)(F)C(F)(F)F)no3)cc2)c1.
What is the InChIKey of bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
The InChIKey is HLYVPYYYWFCCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F14N4O7/c1-52-19-11-15(22(50)53-17-6-2-13(3-7-17)20-46-24(48-55-20)26(32,33)28(36,37)30(40,41)42)10-16(12-19)23(51)54-18-8-4-14(5-9-18)21-47-25(49-56-21)27(34,35)29(38,39)31(43,44)45/h2-12H,1H3.
What are the key properties of bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate?
bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate has a molecular weight of 820.45 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-5-yl]phenyl] 5-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 139234278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).