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

C45H25F8NO4 — CID 58185831

IUPAC2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C45H25F8NO4/c1-23-37(46)39(48)35(40(49)38(23)47)36-41(50)43(52)45(44(53)42(36)51)58-31-20-12-27(13-21-31)26-10-18-30(19-11-26)57-34-5-3-4-33(32(34)22-54)56-29-16-8-25(9-17-29)24-6-14-28(55-2)15-7-24/h3-21H,1-2H3
InChIKeyCXOILYLXRVHPBN-UHFFFAOYSA-N
MW795.68 g/mol
LogP13.37
Rot. Bonds10

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

2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]benzonitrile (PubChem CID 58185831) has the molecular formula C45H25F8NO4 and a molecular weight of 795.68 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)phenoxy]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)phenoxy]phenyl]phenoxy]benzonitrile
PubChem CID58185831
Molecular FormulaC45H25F8NO4
Molecular Weight795.68 g/mol
Exact Mass795.17
IUPAC Name2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C45H25F8NO4/c1-23-37(46)39(48)35(40(49)38(23)47)36-41(50)43(52)45(44(53)42(36)51)58-31-20-12-27(13-21-31)26-10-18-30(19-11-26)57-34-5-3-4-33(32(34)22-54)56-29-16-8-25(9-17-29)24-6-14-28(55-2)15-7-24/h3-21H,1-2H3
InChIKeyCXOILYLXRVHPBN-UHFFFAOYSA-N
XLogP13.37
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.68
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3,5-Difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile
CID 170781628
4-(2,4-Dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile
CID 51050859
2,5-Difluoro-4,6-diphenoxybenzene-1,3-dicarbonitrile
CID 71335990
2,4-Bis(4-fluorophenyl)-7-methoxy-4-methylchromene
CID 134962570
2,4-Dibenzyloxybenzonitrile
CID 10313604
2,4-Dibenzyloxyphenylacetonitrile
CID 13873006
3,5-Difluoro-2,4,6-triphenoxybenzonitrile
CID 297563
7-[2-Ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
CID 10529679
3-[2-[3-[2-Ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile
CID 10553716
7-[2-Ethyl-4-(3-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
CID 10600012
2-Methyl-2-cyano-7-(2-ethyl-4-(4-fluorophenyl)-5-benzyloxyphenoxy)heptane
CID 11798175
4,5-Bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
CID 15538996

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)phenoxy]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)phenoxy]phenyl]phenoxy]benzonitrile (CID 58185831) is 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]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)phenoxy]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)phenoxy]phenyl]phenoxy]benzonitrile is COc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6c(F)c(F)c(-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)phenoxy]phenyl]phenoxy]benzonitrile?
The InChIKey is CXOILYLXRVHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F8NO4/c1-23-37(46)39(48)35(40(49)38(23)47)36-41(50)43(52)45(44(53)42(36)51)58-31-20-12-27(13-21-31)26-10-18-30(19-11-26)57-34-5-3-4-33(32(34)22-54)56-29-16-8-25(9-17-29)24-6-14-28(55-2)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)phenoxy]phenyl]phenoxy]benzonitrile?
2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]benzonitrile has a molecular weight of 795.68 g/mol, XLogP of 13.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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)phenoxy]phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 58185831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).