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

C33H33N3O6 — CID 58217413

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-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)n2CCC1=CCCCC1
InChIInChI=1S/C33H33N3O6/c1-38-27-18-22(19-28(39-2)30(27)40-3)32-35-24-12-8-11-23(29(24)42-32)31-34-25-17-21(33(37)41-4)13-14-26(25)36(31)16-15-20-9-6-5-7-10-20/h8-9,11-14,17-19H,5-7,10,15-16H2,1-4H3
InChIKeyZBSRKCPIRQYGOV-UHFFFAOYSA-N
MW567.64 g/mol
LogP7.21
Rot. Bonds9

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

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217413) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217413
Molecular FormulaC33H33N3O6
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-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)n2CCC1=CCCCC1
InChIInChI=1S/C33H33N3O6/c1-38-27-18-22(19-28(39-2)30(27)40-3)32-35-24-12-8-11-23(29(24)42-32)31-34-25-17-21(33(37)41-4)13-14-26(25)36(31)16-15-20-9-6-5-7-10-20/h8-9,11-14,17-19H,5-7,10,15-16H2,1-4H3
InChIKeyZBSRKCPIRQYGOV-UHFFFAOYSA-N
XLogP7.21
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-cyclooctyl-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
CID 58217346
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 102301179
methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217289
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate
CID 142306477
3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline
CID 3895531
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 157061438
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987495
methyl 1-(2-methoxyphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 164941917
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate (CID 58217413) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-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)n2CCC1=CCCCC1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is ZBSRKCPIRQYGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-38-27-18-22(19-28(39-2)30(27)40-3)32-35-24-12-8-11-23(29(24)42-32)31-34-25-17-21(33(37)41-4)13-14-26(25)36(31)16-15-20-9-6-5-7-10-20/h8-9,11-14,17-19H,5-7,10,15-16H2,1-4H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 567.64 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).