2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

C24H21F3N2O3S — CID 58070876

IUPAC2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C24H21F3N2O3S/c1-10-7-14(32-23-29-22(24(25,26)27)15(9-28)33-23)8-11(2)16(10)19-20(30)17-12-3-4-13(6-5-12)18(17)21(19)31/h7-8,12-13,17-18,30H,3-6H2,1-2H3
InChIKeyOXATUBVMASMOER-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.35
Rot. Bonds3

About 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 58070876) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID58070876
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C24H21F3N2O3S/c1-10-7-14(32-23-29-22(24(25,26)27)15(9-28)33-23)8-11(2)16(10)19-20(30)17-12-3-4-13(6-5-12)18(17)21(19)31/h7-8,12-13,17-18,30H,3-6H2,1-2H3
InChIKeyOXATUBVMASMOER-UHFFFAOYSA-N
XLogP6.35
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 58070876) is 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is Cc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is OXATUBVMASMOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-10-7-14(32-23-29-22(24(25,26)27)15(9-28)33-23)8-11(2)16(10)19-20(30)17-12-3-4-13(6-5-12)18(17)21(19)31/h7-8,12-13,17-18,30H,3-6H2,1-2H3.
What are the key properties of 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 474.50 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undec-3-enyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58070876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).