1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole

C24H27FN2S — CID 22762788

IUPAC1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole
SMILESCc1ccc(/C=C/CSC(C)(CCc2ccc(F)cc2)Cn2ccnc2)cc1
InChIInChI=1S/C24H27FN2S/c1-20-5-7-21(8-6-20)4-3-17-28-24(2,18-27-16-15-26-19-27)14-13-22-9-11-23(25)12-10-22/h3-12,15-16,19H,13-14,17-18H2,1-2H3/b4-3+
InChIKeyKKYPDKOZQBOVAD-ONEGZZNKSA-N
MW394.56 g/mol
LogP6.17
Rot. Bonds9

About 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole

1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole (PubChem CID 22762788) has the molecular formula C24H27FN2S and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole
PubChem CID22762788
Molecular FormulaC24H27FN2S
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC Name1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole
SMILESCc1ccc(/C=C/CSC(C)(CCc2ccc(F)cc2)Cn2ccnc2)cc1
InChIInChI=1S/C24H27FN2S/c1-20-5-7-21(8-6-20)4-3-17-28-24(2,18-27-16-15-26-19-27)14-13-22-9-11-23(25)12-10-22/h3-12,15-16,19H,13-14,17-18H2,1-2H3/b4-3+
InChIKeyKKYPDKOZQBOVAD-ONEGZZNKSA-N
XLogP6.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole (CID 22762788) is 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole is Cc1ccc(/C=C/CSC(C)(CCc2ccc(F)cc2)Cn2ccnc2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole?
The InChIKey is KKYPDKOZQBOVAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27FN2S/c1-20-5-7-21(8-6-20)4-3-17-28-24(2,18-27-16-15-26-19-27)14-13-22-9-11-23(25)12-10-22/h3-12,15-16,19H,13-14,17-18H2,1-2H3/b4-3+.
What are the key properties of 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole?
1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole has a molecular weight of 394.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole is sourced from PubChem (CID 22762788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).