methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate

C24H29N3O6 — CID 10115169

IUPACmethyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C24H29N3O6/c1-31-15-6-14-26-22-17-20(33-16-5-3-4-7-23(28)32-2)12-13-21(22)25-24(26)18-8-10-19(11-9-18)27(29)30/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyJQNVQURGJLVNEI-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.76
Rot. Bonds13

About methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate

methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate (PubChem CID 10115169) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
PubChem CID10115169
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namemethyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C24H29N3O6/c1-31-15-6-14-26-22-17-20(33-16-5-3-4-7-23(28)32-2)12-13-21(22)25-24(26)18-8-10-19(11-9-18)27(29)30/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyJQNVQURGJLVNEI-UHFFFAOYSA-N
XLogP4.76
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(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-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 10142330
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
CID 139827146
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-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate (CID 10115169) is methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate is COCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccc(OCCCCCC(=O)OC)cc21.
What is the InChIKey of methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate?
The InChIKey is JQNVQURGJLVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-31-15-6-14-26-22-17-20(33-16-5-3-4-7-23(28)32-2)12-13-21(22)25-24(26)18-8-10-19(11-9-18)27(29)30/h8-13,17H,3-7,14-16H2,1-2H3.
What are the key properties of methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate has a molecular weight of 455.51 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10115169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).