2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile

C38H34F6N2O2 — CID 88572618

IUPAC2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
SMILESCCC(C)(C)c1cccc(Oc2ccc(C(c3ccc(OC(C)(C)c4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C38H34F6N2O2/c1-7-34(3,4)31-11-9-13-33(30(31)23-46)47-27-18-14-25(15-19-27)36(37(39,40)41,38(42,43)44)26-16-20-28(21-17-26)48-35(5,6)32-12-8-10-24(2)29(32)22-45/h8-21H,7H2,1-6H3
InChIKeyAWWGQTHNQIACSG-UHFFFAOYSA-N
MW664.69 g/mol
LogP10.94
Rot. Bonds9

About 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile

2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile (PubChem CID 88572618) has the molecular formula C38H34F6N2O2 and a molecular weight of 664.69 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
PubChem CID88572618
Molecular FormulaC38H34F6N2O2
Molecular Weight664.69 g/mol
Exact Mass664.25
IUPAC Name2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
SMILESCCC(C)(C)c1cccc(Oc2ccc(C(c3ccc(OC(C)(C)c4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C38H34F6N2O2/c1-7-34(3,4)31-11-9-13-33(30(31)23-46)47-27-18-14-25(15-19-27)36(37(39,40)41,38(42,43)44)26-16-20-28(21-17-26)48-35(5,6)32-12-8-10-24(2)29(32)22-45/h8-21H,7H2,1-6H3
InChIKeyAWWGQTHNQIACSG-UHFFFAOYSA-N
XLogP10.94
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile (CID 88572618) is 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile is CCC(C)(C)c1cccc(Oc2ccc(C(c3ccc(OC(C)(C)c4cccc(C)c4C#N)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The InChIKey is AWWGQTHNQIACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F6N2O2/c1-7-34(3,4)31-11-9-13-33(30(31)23-46)47-27-18-14-25(15-19-27)36(37(39,40)41,38(42,43)44)26-16-20-28(21-17-26)48-35(5,6)32-12-8-10-24(2)29(32)22-45/h8-21H,7H2,1-6H3.
What are the key properties of 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile has a molecular weight of 664.69 g/mol, XLogP of 10.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[4-[2-cyano-3-(2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile is sourced from PubChem (CID 88572618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).