2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile

C37H30ClF6IN2O2 — CID 89441356

IUPAC2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile
SMILESCCC(Oc1ccc(C(c2ccc(Oc3cccc(C(C)(CC)CI)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C37H30ClF6IN2O2/c1-4-32(27-8-6-10-31(38)28(27)20-46)48-25-16-12-23(13-17-25)35(36(39,40)41,37(42,43)44)24-14-18-26(19-15-24)49-33-11-7-9-30(29(33)21-47)34(3,5-2)22-45/h6-19,32H,4-5,22H2,1-3H3
InChIKeyUQSWFINPEKTMSD-UHFFFAOYSA-N
MW811.00 g/mol
LogP11.92
Rot. Bonds11

About 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile

2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile (PubChem CID 89441356) has the molecular formula C37H30ClF6IN2O2 and a molecular weight of 811.00 g/mol. Its IUPAC name is 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile
PubChem CID89441356
Molecular FormulaC37H30ClF6IN2O2
Molecular Weight811.00 g/mol
Exact Mass810.09
IUPAC Name2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile
SMILESCCC(Oc1ccc(C(c2ccc(Oc3cccc(C(C)(CC)CI)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C37H30ClF6IN2O2/c1-4-32(27-8-6-10-31(38)28(27)20-46)48-25-16-12-23(13-17-25)35(36(39,40)41,37(42,43)44)24-14-18-26(19-15-24)49-33-11-7-9-30(29(33)21-47)34(3,5-2)22-45/h6-19,32H,4-5,22H2,1-3H3
InChIKeyUQSWFINPEKTMSD-UHFFFAOYSA-N
XLogP11.92
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile?
The IUPAC name of 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile (CID 89441356) is 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile?
The canonical SMILES for 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile is CCC(Oc1ccc(C(c2ccc(Oc3cccc(C(C)(CC)CI)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile?
The InChIKey is UQSWFINPEKTMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30ClF6IN2O2/c1-4-32(27-8-6-10-31(38)28(27)20-46)48-25-16-12-23(13-17-25)35(36(39,40)41,37(42,43)44)24-14-18-26(19-15-24)49-33-11-7-9-30(29(33)21-47)34(3,5-2)22-45/h6-19,32H,4-5,22H2,1-3H3.
What are the key properties of 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile?
2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile has a molecular weight of 811.00 g/mol, XLogP of 11.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile is sourced from PubChem (CID 89441356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).