2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole

C23H22ClFN4 — CID 69119096

IUPAC2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole
SMILESCCc1cccc(C)c1Cc1cnc(-c2ncc(Cc3c(F)cccc3Cl)[nH]2)[nH]1
InChIInChI=1S/C23H22ClFN4/c1-3-15-7-4-6-14(2)18(15)10-16-12-26-22(28-16)23-27-13-17(29-23)11-19-20(24)8-5-9-21(19)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyBSVGPTWNHRZGKZ-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.64
Rot. Bonds6

About 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole

2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole (PubChem CID 69119096) has the molecular formula C23H22ClFN4 and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole
PubChem CID69119096
Molecular FormulaC23H22ClFN4
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC Name2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole
SMILESCCc1cccc(C)c1Cc1cnc(-c2ncc(Cc3c(F)cccc3Cl)[nH]2)[nH]1
InChIInChI=1S/C23H22ClFN4/c1-3-15-7-4-6-14(2)18(15)10-16-12-26-22(28-16)23-27-13-17(29-23)11-19-20(24)8-5-9-21(19)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyBSVGPTWNHRZGKZ-UHFFFAOYSA-N
XLogP5.64
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole?
The IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole (CID 69119096) is 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole.
What is the SMILES notation for 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole?
The canonical SMILES for 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole is CCc1cccc(C)c1Cc1cnc(-c2ncc(Cc3c(F)cccc3Cl)[nH]2)[nH]1.
What is the InChIKey of 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole?
The InChIKey is BSVGPTWNHRZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4/c1-3-15-7-4-6-14(2)18(15)10-16-12-26-22(28-16)23-27-13-17(29-23)11-19-20(24)8-5-9-21(19)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole?
2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole has a molecular weight of 408.91 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-[(2-ethyl-6-methylphenyl)methyl]-1H-imidazole is sourced from PubChem (CID 69119096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).