methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate

C44H52N4O6 — CID 158789257

IUPACmethyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
SMILESCCCn1c(-c2ccccc2)nc2ccc(OCCCCCC(=O)OC)cc21.COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C23H28N2O3.C21H24N2O3/c1-3-15-25-21-17-19(28-16-9-5-8-12-22(26)27-2)13-14-20(21)24-23(25)18-10-6-4-7-11-18;1-23-19-15-17(26-14-8-4-7-11-20(24)25-2)12-13-18(19)22-21(23)16-9-5-3-6-10-16/h4,6-7,10-11,13-14,17H,3,5,8-9,12,15-16H2,1-2H3;3,5-6,9-10,12-13,15H,4,7-8,11,14H2,1-2H3
InChIKeyISBIQICOYBOOBL-UHFFFAOYSA-N
MW732.92 g/mol
LogP9.58
Rot. Bonds18

About methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate

methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate (PubChem CID 158789257) has the molecular formula C44H52N4O6 and a molecular weight of 732.92 g/mol. Its IUPAC name is methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
PubChem CID158789257
Molecular FormulaC44H52N4O6
Molecular Weight732.92 g/mol
Exact Mass732.39
IUPAC Namemethyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
SMILESCCCn1c(-c2ccccc2)nc2ccc(OCCCCCC(=O)OC)cc21.COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C23H28N2O3.C21H24N2O3/c1-3-15-25-21-17-19(28-16-9-5-8-12-22(26)27-2)13-14-20(21)24-23(25)18-10-6-4-7-11-18;1-23-19-15-17(26-14-8-4-7-11-20(24)25-2)12-13-18(19)22-21(23)16-9-5-3-6-10-16/h4,6-7,10-11,13-14,17H,3,5,8-9,12,15-16H2,1-2H3;3,5-6,9-10,12-13,15H,4,7-8,11,14H2,1-2H3
InChIKeyISBIQICOYBOOBL-UHFFFAOYSA-N
XLogP9.58
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate with MolForge

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Related Compounds

methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
CID 10115169
methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67365288
methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 10142330
methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 10202025
methyl 6-[2-(furan-2-yl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate
CID 10179109
methyl 6-[3-(3-methoxypropyl)-2-pyridin-3-ylbenzimidazol-5-yl]oxyhexanoate;methyl 6-[3-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]oxyhexanoate
CID 158655362
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
CID 10180087

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate?
The IUPAC name of methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate (CID 158789257) is methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate.
What is the SMILES notation for methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate?
The canonical SMILES for methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate is CCCn1c(-c2ccccc2)nc2ccc(OCCCCCC(=O)OC)cc21.COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(C)c2c1.
What is the InChIKey of methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate?
The InChIKey is ISBIQICOYBOOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.C21H24N2O3/c1-3-15-25-21-17-19(28-16-9-5-8-12-22(26)27-2)13-14-20(21)24-23(25)18-10-6-4-7-11-18;1-23-19-15-17(26-14-8-4-7-11-20(24)25-2)12-13-18(19)22-21(23)16-9-5-3-6-10-16/h4,6-7,10-11,13-14,17H,3,5,8-9,12,15-16H2,1-2H3;3,5-6,9-10,12-13,15H,4,7-8,11,14H2,1-2H3.
What are the key properties of methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate?
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate has a molecular weight of 732.92 g/mol, XLogP of 9.58, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate is sourced from PubChem (CID 158789257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).