2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile

C45H25Cl2N3O6S — CID 21062512

IUPAC2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc(-c2ccc(Oc3cccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6cccc(Cl)c6C#N)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C45H25Cl2N3O6S/c46-40-4-1-6-42(37(40)26-48)53-31-14-10-29(11-15-31)30-12-16-32(17-13-30)55-44-8-3-9-45(39(44)28-50)56-34-20-24-36(25-21-34)57(51,52)35-22-18-33(19-23-35)54-43-7-2-5-41(47)38(43)27-49/h1-25H
InChIKeyOOESFFYOADEKFP-UHFFFAOYSA-N
MW806.68 g/mol
LogP12.28
Rot. Bonds11

About 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile

2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile (PubChem CID 21062512) has the molecular formula C45H25Cl2N3O6S and a molecular weight of 806.68 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
PubChem CID21062512
Molecular FormulaC45H25Cl2N3O6S
Molecular Weight806.68 g/mol
Exact Mass805.08
IUPAC Name2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc(-c2ccc(Oc3cccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6cccc(Cl)c6C#N)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C45H25Cl2N3O6S/c46-40-4-1-6-42(37(40)26-48)53-31-14-10-29(11-15-31)30-12-16-32(17-13-30)55-44-8-3-9-45(39(44)28-50)56-34-20-24-36(25-21-34)57(51,52)35-22-18-33(19-23-35)54-43-7-2-5-41(47)38(43)27-49/h1-25H
InChIKeyOOESFFYOADEKFP-UHFFFAOYSA-N
XLogP12.28
TPSA142.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.68
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile?
The IUPAC name of 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile (CID 21062512) is 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile?
The canonical SMILES for 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile is N#Cc1c(Cl)cccc1Oc1ccc(-c2ccc(Oc3cccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6cccc(Cl)c6C#N)cc5)cc4)c3C#N)cc2)cc1.
What is the InChIKey of 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile?
The InChIKey is OOESFFYOADEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25Cl2N3O6S/c46-40-4-1-6-42(37(40)26-48)53-31-14-10-29(11-15-31)30-12-16-32(17-13-30)55-44-8-3-9-45(39(44)28-50)56-34-20-24-36(25-21-34)57(51,52)35-22-18-33(19-23-35)54-43-7-2-5-41(47)38(43)27-49/h1-25H.
What are the key properties of 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile?
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile has a molecular weight of 806.68 g/mol, XLogP of 12.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile is sourced from PubChem (CID 21062512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).