methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate

C22H19ClN2O4 — CID 44579863

IUPACmethyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C3CCC4(CC3)OC(=O)c3ccccc34)nc2c1Cl
InChIInChI=1S/C22H19ClN2O4/c1-28-20(26)14-6-7-16-18(17(14)23)25-19(24-16)12-8-10-22(11-9-12)15-5-3-2-4-13(15)21(27)29-22/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKeyZEZRKNXUDFBGQI-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.73
Rot. Bonds2

About methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate

methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate (PubChem CID 44579863) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate
PubChem CID44579863
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Namemethyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C3CCC4(CC3)OC(=O)c3ccccc34)nc2c1Cl
InChIInChI=1S/C22H19ClN2O4/c1-28-20(26)14-6-7-16-18(17(14)23)25-19(24-16)12-8-10-22(11-9-12)15-5-3-2-4-13(15)21(27)29-22/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKeyZEZRKNXUDFBGQI-UHFFFAOYSA-N
XLogP4.73
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate (CID 44579863) is methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(C3CCC4(CC3)OC(=O)c3ccccc34)nc2c1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
The InChIKey is ZEZRKNXUDFBGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-28-20(26)14-6-7-16-18(17(14)23)25-19(24-16)12-8-10-22(11-9-12)15-5-3-2-4-13(15)21(27)29-22/h2-7,12H,8-11H2,1H3,(H,24,25).
What are the key properties of methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 44579863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).