1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol

C25H21ClN2O3S — CID 89093576

IUPAC1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol
SMILESC=C(O)c1cn(Cc2ccccc2Cl)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n1
InChIInChI=1S/C25H21ClN2O3S/c1-17(29)24-16-28(15-21-6-3-4-9-23(21)26)25(27-24)19-12-10-18(11-13-19)20-7-5-8-22(14-20)32(2,30)31/h3-14,16,29H,1,15H2,2H3
InChIKeyGKPMATPXNPNTOI-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.85
Rot. Bonds6

About 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol

1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol (PubChem CID 89093576) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol
PubChem CID89093576
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol
SMILESC=C(O)c1cn(Cc2ccccc2Cl)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n1
InChIInChI=1S/C25H21ClN2O3S/c1-17(29)24-16-28(15-21-6-3-4-9-23(21)26)25(27-24)19-12-10-18(11-13-19)20-7-5-8-22(14-20)32(2,30)31/h3-14,16,29H,1,15H2,2H3
InChIKeyGKPMATPXNPNTOI-UHFFFAOYSA-N
XLogP5.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol (CID 89093576) is 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol is C=C(O)c1cn(Cc2ccccc2Cl)c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol?
The InChIKey is GKPMATPXNPNTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-17(29)24-16-28(15-21-6-3-4-9-23(21)26)25(27-24)19-12-10-18(11-13-19)20-7-5-8-22(14-20)32(2,30)31/h3-14,16,29H,1,15H2,2H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol?
1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol has a molecular weight of 464.97 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol is sourced from PubChem (CID 89093576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).