1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole

C21H18BrCl2FN2O2 — CID 66806092

IUPAC1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole
SMILESCC1OC(c2cn(-c3ccc(Br)cc3F)c(C(C)(C)c3c(Cl)cccc3Cl)n2)O1
InChIInChI=1S/C21H18BrCl2FN2O2/c1-11-28-19(29-11)16-10-27(17-8-7-12(22)9-15(17)25)20(26-16)21(2,3)18-13(23)5-4-6-14(18)24/h4-11,19H,1-3H3
InChIKeyWITDFQAWLMZOJK-UHFFFAOYSA-N
MW500.20 g/mol
LogP6.80
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole

1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole (PubChem CID 66806092) has the molecular formula C21H18BrCl2FN2O2 and a molecular weight of 500.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole
PubChem CID66806092
Molecular FormulaC21H18BrCl2FN2O2
Molecular Weight500.20 g/mol
Exact Mass497.99
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole
SMILESCC1OC(c2cn(-c3ccc(Br)cc3F)c(C(C)(C)c3c(Cl)cccc3Cl)n2)O1
InChIInChI=1S/C21H18BrCl2FN2O2/c1-11-28-19(29-11)16-10-27(17-8-7-12(22)9-15(17)25)20(26-16)21(2,3)18-13(23)5-4-6-14(18)24/h4-11,19H,1-3H3
InChIKeyWITDFQAWLMZOJK-UHFFFAOYSA-N
XLogP6.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.20
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole (CID 66806092) is 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole is CC1OC(c2cn(-c3ccc(Br)cc3F)c(C(C)(C)c3c(Cl)cccc3Cl)n2)O1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole?
The InChIKey is WITDFQAWLMZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2FN2O2/c1-11-28-19(29-11)16-10-27(17-8-7-12(22)9-15(17)25)20(26-16)21(2,3)18-13(23)5-4-6-14(18)24/h4-11,19H,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole?
1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole has a molecular weight of 500.20 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole is sourced from PubChem (CID 66806092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).