6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile

C30H18F6N2O — CID 88832302

IUPAC6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(-c2ccc(Oc3ccc(-c4ccc(C)cc4)c(C(F)(F)F)c3C#N)c(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C30H18F6N2O/c1-17-3-7-19(8-4-17)21-11-13-25(23(15-37)27(21)29(31,32)33)39-26-14-12-22(20-9-5-18(2)6-10-20)28(24(26)16-38)30(34,35)36/h3-14H,1-2H3
InChIKeyOKPHLCOAEWLGPF-UHFFFAOYSA-N
MW536.48 g/mol
LogP9.21
Rot. Bonds4

About 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile

6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 88832302) has the molecular formula C30H18F6N2O and a molecular weight of 536.48 g/mol. Its IUPAC name is 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile
PubChem CID88832302
Molecular FormulaC30H18F6N2O
Molecular Weight536.48 g/mol
Exact Mass536.13
IUPAC Name6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(-c2ccc(Oc3ccc(-c4ccc(C)cc4)c(C(F)(F)F)c3C#N)c(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C30H18F6N2O/c1-17-3-7-19(8-4-17)21-11-13-25(23(15-37)27(21)29(31,32)33)39-26-14-12-22(20-9-5-18(2)6-10-20)28(24(26)16-38)30(34,35)36/h3-14H,1-2H3
InChIKeyOKPHLCOAEWLGPF-UHFFFAOYSA-N
XLogP9.21
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile (CID 88832302) is 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile is Cc1ccc(-c2ccc(Oc3ccc(-c4ccc(C)cc4)c(C(F)(F)F)c3C#N)c(C#N)c2C(F)(F)F)cc1.
What is the InChIKey of 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is OKPHLCOAEWLGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N2O/c1-17-3-7-19(8-4-17)21-11-13-25(23(15-37)27(21)29(31,32)33)39-26-14-12-22(20-9-5-18(2)6-10-20)28(24(26)16-38)30(34,35)36/h3-14H,1-2H3.
What are the key properties of 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile?
6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 536.48 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyano-4-(4-methylphenyl)-3-(trifluoromethyl)phenoxy]-3-(4-methylphenyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88832302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).