methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

C33H33FN4O3 — CID 58217318

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2ccc(F)cc2)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC3=CCCCC3)c21
InChIInChI=1S/C33H33FN4O3/c1-40-20-19-38-30-26(9-6-10-27(30)35-31(38)23-11-14-25(34)15-12-23)32-36-28-21-24(33(39)41-2)13-16-29(28)37(32)18-17-22-7-4-3-5-8-22/h6-7,9-16,21H,3-5,8,17-20H2,1-2H3
InChIKeyJTGLPKGWMCLSPH-UHFFFAOYSA-N
MW552.65 g/mol
LogP7.18
Rot. Bonds9

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217318) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID58217318
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2ccc(F)cc2)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC3=CCCCC3)c21
InChIInChI=1S/C33H33FN4O3/c1-40-20-19-38-30-26(9-6-10-27(30)35-31(38)23-11-14-25(34)15-12-23)32-36-28-21-24(33(39)41-2)13-16-29(28)37(32)18-17-22-7-4-3-5-8-22/h6-7,9-16,21H,3-5,8,17-20H2,1-2H3
InChIKeyJTGLPKGWMCLSPH-UHFFFAOYSA-N
XLogP7.18
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217318) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is COCCn1c(-c2ccc(F)cc2)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC3=CCCCC3)c21.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is JTGLPKGWMCLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-40-20-19-38-30-26(9-6-10-27(30)35-31(38)23-11-14-25(34)15-12-23)32-36-28-21-24(33(39)41-2)13-16-29(28)37(32)18-17-22-7-4-3-5-8-22/h6-7,9-16,21H,3-5,8,17-20H2,1-2H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).