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

C48H58F3N5O9 — CID 158655362

IUPACmethyl 6-[3-(3-methoxypropyl)-2-pyridin-3-ylbenzimidazol-5-yl]oxyhexanoate;methyl 6-[3-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2ccc(OC(F)(F)F)cc2)nc2ccc(OCCCCCC(=O)OC)cc21.COCCCn1c(-c2cccnc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C25H29F3N2O5.C23H29N3O4/c1-32-15-6-14-30-22-17-20(34-16-5-3-4-7-23(31)33-2)12-13-21(22)29-24(30)18-8-10-19(11-9-18)35-25(26,27)28;1-28-14-7-13-26-21-16-19(30-15-5-3-4-9-22(27)29-2)10-11-20(21)25-23(26)18-8-6-12-24-17-18/h8-13,17H,3-7,14-16H2,1-2H3;6,8,10-12,16-17H,3-5,7,9,13-15H2,1-2H3
InChIKeyICBHOAPBEQOKNL-UHFFFAOYSA-N
MW906.01 g/mol
LogP10.00
Rot. Bonds25

About 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

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 (PubChem CID 158655362) has the molecular formula C48H58F3N5O9 and a molecular weight of 906.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 6-[3-(3-methoxypropyl)-2-pyridin-3-ylbenzimidazol-5-yl]oxyhexanoate;methyl 6-[3-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]oxyhexanoate
PubChem CID158655362
Molecular FormulaC48H58F3N5O9
Molecular Weight906.01 g/mol
Exact Mass905.42
IUPAC Namemethyl 6-[3-(3-methoxypropyl)-2-pyridin-3-ylbenzimidazol-5-yl]oxyhexanoate;methyl 6-[3-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2ccc(OC(F)(F)F)cc2)nc2ccc(OCCCCCC(=O)OC)cc21.COCCCn1c(-c2cccnc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C25H29F3N2O5.C23H29N3O4/c1-32-15-6-14-30-22-17-20(34-16-5-3-4-7-23(31)33-2)12-13-21(22)29-24(30)18-8-10-19(11-9-18)35-25(26,27)28;1-28-14-7-13-26-21-16-19(30-15-5-3-4-9-22(27)29-2)10-11-20(21)25-23(26)18-8-6-12-24-17-18/h8-13,17H,3-7,14-16H2,1-2H3;6,8,10-12,16-17H,3-5,7,9,13-15H2,1-2H3
InChIKeyICBHOAPBEQOKNL-UHFFFAOYSA-N
XLogP10.00
TPSA147.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
CID 10115169
methyl 6-[2-(furan-2-yl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate
CID 10179109
methyl 6-[3-(3-methoxypropyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 10202025
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 10142330
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
CID 10180087
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
N-(2-methoxyethyl)-5-[3-(4-methylphenyl)-2-pyridin-3-ylbenzimidazol-5-yl]oxypentanamide
CID 10195272
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
2-(2-pyridin-3-ylbenzimidazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30867745
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCn1c(-c2ccc(OC(F)(F)F)cc2)nc2ccc(OCCCCCC(=O)OC)cc21.COCCCn1c(-c2cccnc2)nc2ccc(OCCCCCC(=O)OC)cc21.
What is the InChIKey of 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?
The InChIKey is ICBHOAPBEQOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5.C23H29N3O4/c1-32-15-6-14-30-22-17-20(34-16-5-3-4-7-23(31)33-2)12-13-21(22)29-24(30)18-8-10-19(11-9-18)35-25(26,27)28;1-28-14-7-13-26-21-16-19(30-15-5-3-4-9-22(27)29-2)10-11-20(21)25-23(26)18-8-6-12-24-17-18/h8-13,17H,3-7,14-16H2,1-2H3;6,8,10-12,16-17H,3-5,7,9,13-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 906.01 g/mol, XLogP of 10.00, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158655362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).