2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole

C37H22F14N2O3 — CID 130305130

IUPAC2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole
SMILESC/C=C/c1cc(C(c2ccc(Oc3c(F)c(F)c(-c4nnc(-c5c(F)c(F)c(C)c(F)c5F)o4)c(F)c3F)c(/C=C/C)c2)(C(F)(F)F)C(F)(F)F)ccc1OC
InChIInChI=1S/C37H22F14N2O3/c1-5-7-16-13-18(9-11-20(16)54-4)35(36(46,47)48,37(49,50)51)19-10-12-21(17(14-19)8-6-2)55-32-30(44)28(42)23(29(43)31(32)45)34-53-52-33(56-34)22-26(40)24(38)15(3)25(39)27(22)41/h5-14H,1-4H3/b7-5+,8-6+
InChIKeyVGAKYVLHCLZBKZ-KQQUZDAGSA-N
MW808.57 g/mol
LogP12.10
Rot. Bonds9

About 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole

2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 130305130) has the molecular formula C37H22F14N2O3 and a molecular weight of 808.57 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole
PubChem CID130305130
Molecular FormulaC37H22F14N2O3
Molecular Weight808.57 g/mol
Exact Mass808.14
IUPAC Name2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole
SMILESC/C=C/c1cc(C(c2ccc(Oc3c(F)c(F)c(-c4nnc(-c5c(F)c(F)c(C)c(F)c5F)o4)c(F)c3F)c(/C=C/C)c2)(C(F)(F)F)C(F)(F)F)ccc1OC
InChIInChI=1S/C37H22F14N2O3/c1-5-7-16-13-18(9-11-20(16)54-4)35(36(46,47)48,37(49,50)51)19-10-12-21(17(14-19)8-6-2)55-32-30(44)28(42)23(29(43)31(32)45)34-53-52-33(56-34)22-26(40)24(38)15(3)25(39)27(22)41/h5-14H,1-4H3/b7-5+,8-6+
InChIKeyVGAKYVLHCLZBKZ-KQQUZDAGSA-N
XLogP12.10
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.57
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole (CID 130305130) is 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole is C/C=C/c1cc(C(c2ccc(Oc3c(F)c(F)c(-c4nnc(-c5c(F)c(F)c(C)c(F)c5F)o4)c(F)c3F)c(/C=C/C)c2)(C(F)(F)F)C(F)(F)F)ccc1OC.
What is the InChIKey of 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is VGAKYVLHCLZBKZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C37H22F14N2O3/c1-5-7-16-13-18(9-11-20(16)54-4)35(36(46,47)48,37(49,50)51)19-10-12-21(17(14-19)8-6-2)55-32-30(44)28(42)23(29(43)31(32)45)34-53-52-33(56-34)22-26(40)24(38)15(3)25(39)27(22)41/h5-14H,1-4H3/b7-5+,8-6+.
What are the key properties of 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole?
2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 808.57 g/mol, XLogP of 12.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]-5-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 130305130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).