2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene

C20H25ClN2O2S — CID 142972573

IUPAC2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene
SMILESC/C=C(\C)c1nc(C)cn1-c1ccc(S(C)(=O)=O)cc1.C=C/C(Cl)=C\C
InChIInChI=1S/C15H18N2O2S.C5H7Cl/c1-5-11(2)15-16-12(3)10-17(15)13-6-8-14(9-7-13)20(4,18)19;1-3-5(6)4-2/h5-10H,1-4H3;3-4H,1H2,2H3/b11-5+;5-4+
InChIKeyCAKWFNULIKIHQP-QTUYPQCBSA-N
MW392.95 g/mol
LogP5.32
Rot. Bonds4

About 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene

2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene (PubChem CID 142972573) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene
PubChem CID142972573
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene
SMILESC/C=C(\C)c1nc(C)cn1-c1ccc(S(C)(=O)=O)cc1.C=C/C(Cl)=C\C
InChIInChI=1S/C15H18N2O2S.C5H7Cl/c1-5-11(2)15-16-12(3)10-17(15)13-6-8-14(9-7-13)20(4,18)19;1-3-5(6)4-2/h5-10H,1-4H3;3-4H,1H2,2H3/b11-5+;5-4+
InChIKeyCAKWFNULIKIHQP-QTUYPQCBSA-N
XLogP5.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.95
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-1-(4-methylsulfonylphenyl)imidazol-2-amine
CID 106558108
(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine
CID 142848575
ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 142981956
1-(4-chlorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)imidazole
CID 22998023
4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole
CID 142958897
ethane;(3Z)-2-methylhexa-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 143119815
ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene
CID 142901387
acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 142959138
2-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)imidazole;ethane
CID 142958781
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
1-(4-chlorophenyl)-N-methyl-2-(4-methylsulfonylphenyl)imidazole-4-carboxamide
CID 54379362
4-(3-chlorophenyl)-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 22148960

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene (CID 142972573) is 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene is C/C=C(\C)c1nc(C)cn1-c1ccc(S(C)(=O)=O)cc1.C=C/C(Cl)=C\C.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene?
The InChIKey is CAKWFNULIKIHQP-QTUYPQCBSA-N. The full InChI is InChI=1S/C15H18N2O2S.C5H7Cl/c1-5-11(2)15-16-12(3)10-17(15)13-6-8-14(9-7-13)20(4,18)19;1-3-5(6)4-2/h5-10H,1-4H3;3-4H,1H2,2H3/b11-5+;5-4+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene?
2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene has a molecular weight of 392.95 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene is sourced from PubChem (CID 142972573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).