4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C26H21ClN2O2 — CID 44579846

IUPAC4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4cc(-c5ccccc5)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C26H21ClN2O2/c27-21-15-23-22(14-19(21)16-6-2-1-3-7-16)28-24(29-23)17-10-12-26(13-11-17)20-9-5-4-8-18(20)25(30)31-26/h1-9,14-15,17H,10-13H2,(H,28,29)
InChIKeyGJAIVYBZNPYODK-UHFFFAOYSA-N
MW428.92 g/mol
LogP6.61
Rot. Bonds2

About 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one

4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 44579846) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID44579846
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4cc(-c5ccccc5)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C26H21ClN2O2/c27-21-15-23-22(14-19(21)16-6-2-1-3-7-16)28-24(29-23)17-10-12-26(13-11-17)20-9-5-4-8-18(20)25(30)31-26/h1-9,14-15,17H,10-13H2,(H,28,29)
InChIKeyGJAIVYBZNPYODK-UHFFFAOYSA-N
XLogP6.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 44579846) is 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4cc(-c5ccccc5)c(Cl)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is GJAIVYBZNPYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c27-21-15-23-22(14-19(21)16-6-2-1-3-7-16)28-24(29-23)17-10-12-26(13-11-17)20-9-5-4-8-18(20)25(30)31-26/h1-9,14-15,17H,10-13H2,(H,28,29).
What are the key properties of 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 428.92 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(6-chloro-5-phenyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 44579846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).