ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

C22H29F3N2O2S — CID 142981956

IUPACethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILESC=C/C(C)=C\C=C/C.CC.Cc1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H11F3N2O2S.C8H12.C2H6/c1-8-16-11(12(13,14)15)7-17(8)9-3-5-10(6-4-9)20(2,18)19;1-4-6-7-8(3)5-2;1-2/h3-7H,1-2H3;4-7H,2H2,1,3H3;1-2H3/b;6-4-,8-7-;
InChIKeyPRLKQHNXGCZPFV-FOFCQDJRSA-N
MW442.55 g/mol
LogP6.32
Rot. Bonds4

About ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole

ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole (PubChem CID 142981956) has the molecular formula C22H29F3N2O2S and a molecular weight of 442.55 g/mol. Its IUPAC name is ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Nameethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
PubChem CID142981956
Molecular FormulaC22H29F3N2O2S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Nameethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
SMILESC=C/C(C)=C\C=C/C.CC.Cc1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H11F3N2O2S.C8H12.C2H6/c1-8-16-11(12(13,14)15)7-17(8)9-3-5-10(6-4-9)20(2,18)19;1-4-6-7-8(3)5-2;1-2/h3-7H,1-2H3;4-7H,2H2,1,3H3;1-2H3/b;6-4-,8-7-;
InChIKeyPRLKQHNXGCZPFV-FOFCQDJRSA-N
XLogP6.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The IUPAC name of ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole (CID 142981956) is ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole.
What is the SMILES notation for ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The canonical SMILES for ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole is C=C/C(C)=C\C=C/C.CC.Cc1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
The InChIKey is PRLKQHNXGCZPFV-FOFCQDJRSA-N. The full InChI is InChI=1S/C12H11F3N2O2S.C8H12.C2H6/c1-8-16-11(12(13,14)15)7-17(8)9-3-5-10(6-4-9)20(2,18)19;1-4-6-7-8(3)5-2;1-2/h3-7H,1-2H3;4-7H,2H2,1,3H3;1-2H3/b;6-4-,8-7-;.
What are the key properties of ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole?
ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole has a molecular weight of 442.55 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 142981956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).