2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile

C45H25F8NO6S — CID 58185830

IUPAC2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6c(F)c(F)c(S(=O)(=O)c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C45H25F8NO6S/c1-23-35(46)39(50)44(40(51)36(23)47)61(55,56)45-41(52)37(48)43(38(49)42(45)53)60-31-20-12-27(13-21-31)26-10-18-30(19-11-26)59-34-5-3-4-33(32(34)22-54)58-29-16-8-25(9-17-29)24-6-14-28(57-2)15-7-24/h3-21H,1-2H3
InChIKeyJTSUEGVDJZJBKR-UHFFFAOYSA-N
MW859.75 g/mol
LogP12.53
Rot. Bonds11

About 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile

2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile (PubChem CID 58185830) has the molecular formula C45H25F8NO6S and a molecular weight of 859.75 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
PubChem CID58185830
Molecular FormulaC45H25F8NO6S
Molecular Weight859.75 g/mol
Exact Mass859.13
IUPAC Name2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6c(F)c(F)c(S(=O)(=O)c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C45H25F8NO6S/c1-23-35(46)39(50)44(40(51)36(23)47)61(55,56)45-41(52)37(48)43(38(49)42(45)53)60-31-20-12-27(13-21-31)26-10-18-30(19-11-26)59-34-5-3-4-33(32(34)22-54)58-29-16-8-25(9-17-29)24-6-14-28(57-2)15-7-24/h3-21H,1-2H3
InChIKeyJTSUEGVDJZJBKR-UHFFFAOYSA-N
XLogP12.53
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.75
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile (CID 58185830) is 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile is COc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6c(F)c(F)c(S(=O)(=O)c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
The InChIKey is JTSUEGVDJZJBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F8NO6S/c1-23-35(46)39(50)44(40(51)36(23)47)61(55,56)45-41(52)37(48)43(38(49)42(45)53)60-31-20-12-27(13-21-31)26-10-18-30(19-11-26)59-34-5-3-4-33(32(34)22-54)58-29-16-8-25(9-17-29)24-6-14-28(57-2)15-7-24/h3-21H,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile?
2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile has a molecular weight of 859.75 g/mol, XLogP of 12.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 58185830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).