methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate

C33H35N3O6 — CID 58217346

IUPACmethyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cc(OC)c(OC)c(OC)c4)oc13)n2C1CCCCCCC1
InChIInChI=1S/C33H35N3O6/c1-38-27-18-21(19-28(39-2)30(27)40-3)32-35-24-14-10-13-23(29(24)42-32)31-34-25-17-20(33(37)41-4)15-16-26(25)36(31)22-11-8-6-5-7-9-12-22/h10,13-19,22H,5-9,11-12H2,1-4H3
InChIKeyHJYRZLUGEYEXOF-UHFFFAOYSA-N
MW569.66 g/mol
LogP7.61
Rot. Bonds7

About methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate

methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217346) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217346
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Namemethyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cc(OC)c(OC)c(OC)c4)oc13)n2C1CCCCCCC1
InChIInChI=1S/C33H35N3O6/c1-38-27-18-21(19-28(39-2)30(27)40-3)32-35-24-14-10-13-23(29(24)42-32)31-34-25-17-20(33(37)41-4)15-16-26(25)36(31)22-11-8-6-5-7-9-12-22/h10,13-19,22H,5-9,11-12H2,1-4H3
InChIKeyHJYRZLUGEYEXOF-UHFFFAOYSA-N
XLogP7.61
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
CID 58217413
methyl 1-cyclopentyl-2-[3-(2-methoxyethyl)-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217250
methyl 1-cyclohexyl-2-[4-(naphthalen-2-ylmethoxy)phenyl]benzimidazole-5-carboxylate
CID 59016327
1-cyclohexyl-2-(furan-3-yl)-N-methylbenzimidazole-5-carboxamide
CID 23378171
methyl 1-cyclopentyl-2-(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)benzimidazole-5-carboxylate
CID 102406174
1-cyclohexyl-2-(2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 153153541
methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-1,3-benzoxazole-5-carboxylate
CID 139779387
methyl 20-cyclohexyl-9-cyclooctyl-19-oxo-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
CID 71681961
methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate
CID 164554131
methyl 2-bromo-1-cyclohexyl-3-methylindole-5-carboxylate
CID 58907401
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
4-(1-cyclobutyl-5-hydroxybenzimidazol-2-yl)-6-methoxy-3-methylbenzene-1,2-diol
CID 162530950

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate (CID 58217346) is methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4cc(OC)c(OC)c(OC)c4)oc13)n2C1CCCCCCC1.
What is the InChIKey of methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is HJYRZLUGEYEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-38-27-18-21(19-28(39-2)30(27)40-3)32-35-24-14-10-13-23(29(24)42-32)31-34-25-17-20(33(37)41-4)15-16-26(25)36(31)22-11-8-6-5-7-9-12-22/h10,13-19,22H,5-9,11-12H2,1-4H3.
What are the key properties of methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).