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

C49H33F8NO4 — CID 58185857

IUPAC2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(OCCCCc6c(F)c(F)c(-c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C49H33F8NO4/c1-27-42(50)46(54)40(47(55)43(27)51)41-48(56)44(52)36(45(53)49(41)57)6-3-4-25-60-33-19-11-29(12-20-33)31-15-23-35(24-16-31)62-39-8-5-7-38(37(39)26-58)61-34-21-13-30(14-22-34)28-9-17-32(59-2)18-10-28/h5,7-24H,3-4,6,25H2,1-2H3
InChIKeyWTKSWQIHIPUBEZ-UHFFFAOYSA-N
MW851.79 g/mol
LogP13.98
Rot. Bonds14

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

2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile (PubChem CID 58185857) has the molecular formula C49H33F8NO4 and a molecular weight of 851.79 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile
PubChem CID58185857
Molecular FormulaC49H33F8NO4
Molecular Weight851.79 g/mol
Exact Mass851.23
IUPAC Name2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(OCCCCc6c(F)c(F)c(-c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C49H33F8NO4/c1-27-42(50)46(54)40(47(55)43(27)51)41-48(56)44(52)36(45(53)49(41)57)6-3-4-25-60-33-19-11-29(12-20-33)31-15-23-35(24-16-31)62-39-8-5-7-38(37(39)26-58)61-34-21-13-30(14-22-34)28-9-17-32(59-2)18-10-28/h5,7-24H,3-4,6,25H2,1-2H3
InChIKeyWTKSWQIHIPUBEZ-UHFFFAOYSA-N
XLogP13.98
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.79
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile (CID 58185857) is 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile is COc1ccc(-c2ccc(Oc3cccc(Oc4ccc(-c5ccc(OCCCCc6c(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-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile?
The InChIKey is WTKSWQIHIPUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F8NO4/c1-27-42(50)46(54)40(47(55)43(27)51)41-48(56)44(52)36(45(53)49(41)57)6-3-4-25-60-33-19-11-29(12-20-33)31-15-23-35(24-16-31)62-39-8-5-7-38(37(39)26-58)61-34-21-13-30(14-22-34)28-9-17-32(59-2)18-10-28/h5,7-24H,3-4,6,25H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile?
2-[4-(4-methoxyphenyl)phenoxy]-6-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile has a molecular weight of 851.79 g/mol, XLogP of 13.98, 14 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-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]butoxy]phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 58185857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).