4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole

C29H24F3N3O3S — CID 59240168

IUPAC4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
SMILES[C-]#[N+]C1(c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C29H24F3N3O3S/c1-33-28(14-16-38-17-15-28)26-19-35(27(34-26)24-8-3-4-9-25(24)29(30,31)32)22-12-10-20(11-13-22)21-6-5-7-23(18-21)39(2,36)37/h3-13,18-19H,14-17H2,2H3
InChIKeyJBBRAESRNGVKJQ-UHFFFAOYSA-N
MW551.59 g/mol
LogP6.55
Rot. Bonds5

About 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole

4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole (PubChem CID 59240168) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
PubChem CID59240168
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC Name4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole
SMILES[C-]#[N+]C1(c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C29H24F3N3O3S/c1-33-28(14-16-38-17-15-28)26-19-35(27(34-26)24-8-3-4-9-25(24)29(30,31)32)22-12-10-20(11-13-22)21-6-5-7-23(18-21)39(2,36)37/h3-13,18-19H,14-17H2,2H3
InChIKeyJBBRAESRNGVKJQ-UHFFFAOYSA-N
XLogP6.55
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole (CID 59240168) is 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole is [C-]#[N+]C1(c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3C(F)(F)F)n2)CCOCC1.
What is the InChIKey of 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole?
The InChIKey is JBBRAESRNGVKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c1-33-28(14-16-38-17-15-28)26-19-35(27(34-26)24-8-3-4-9-25(24)29(30,31)32)22-12-10-20(11-13-22)21-6-5-7-23(18-21)39(2,36)37/h3-13,18-19H,14-17H2,2H3.
What are the key properties of 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole?
4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole has a molecular weight of 551.59 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanooxan-4-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 59240168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).