2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile

C36H29ClF6N2O2 — CID 89051018

IUPAC2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile
SMILESCCC(C)(Oc1ccc(C(c2ccc(Oc3cccc(C(C)C)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C36H29ClF6N2O2/c1-5-33(4,30-9-7-10-31(37)29(30)21-45)47-26-18-14-24(15-19-26)34(35(38,39)40,36(41,42)43)23-12-16-25(17-13-23)46-32-11-6-8-27(22(2)3)28(32)20-44/h6-19,22H,5H2,1-4H3
InChIKeyJSENLCAVMOUQLB-UHFFFAOYSA-N
MW671.08 g/mol
LogP11.11
Rot. Bonds9

About 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile

2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile (PubChem CID 89051018) has the molecular formula C36H29ClF6N2O2 and a molecular weight of 671.08 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile
PubChem CID89051018
Molecular FormulaC36H29ClF6N2O2
Molecular Weight671.08 g/mol
Exact Mass670.18
IUPAC Name2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile
SMILESCCC(C)(Oc1ccc(C(c2ccc(Oc3cccc(C(C)C)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C36H29ClF6N2O2/c1-5-33(4,30-9-7-10-31(37)29(30)21-45)47-26-18-14-24(15-19-26)34(35(38,39)40,36(41,42)43)23-12-16-25(17-13-23)46-32-11-6-8-27(22(2)3)28(32)20-44/h6-19,22H,5H2,1-4H3
InChIKeyJSENLCAVMOUQLB-UHFFFAOYSA-N
XLogP11.11
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.08
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile?
The IUPAC name of 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile (CID 89051018) is 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile?
The canonical SMILES for 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile is CCC(C)(Oc1ccc(C(c2ccc(Oc3cccc(C(C)C)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile?
The InChIKey is JSENLCAVMOUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClF6N2O2/c1-5-33(4,30-9-7-10-31(37)29(30)21-45)47-26-18-14-24(15-19-26)34(35(38,39)40,36(41,42)43)23-12-16-25(17-13-23)46-32-11-6-8-27(22(2)3)28(32)20-44/h6-19,22H,5H2,1-4H3.
What are the key properties of 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile?
2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile has a molecular weight of 671.08 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile is sourced from PubChem (CID 89051018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).