4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C112H108N28O25 — CID 161490236

IUPAC4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCCCCCOON=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCOCCOON=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H29N7O6.C28H27N7O7.C28H27N7O6.C27H25N7O6/c1-2-39-29-30-25-12-8-11-24(28(37)40-17-6-3-7-18-41-42-35-38)26(25)36(29)19-20-13-15-21(16-14-20)22-9-4-5-10-23(22)27-31-33-34-32-27;1-2-39-28-29-24-9-5-8-23(27(36)40-16-14-38-15-17-41-42-34-37)25(24)35(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-30-32-33-31-26;1-2-39-28-29-24-11-7-10-23(27(36)40-16-5-6-17-41-35(37)38)25(24)34(28)18-19-12-14-20(15-13-19)21-8-3-4-9-22(21)26-30-32-33-31-26;1-2-38-27-28-23-10-5-9-22(26(35)39-15-6-16-40-34(36)37)24(23)33(27)17-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25-29-31-32-30-25/h4-5,8-16H,2-3,6-7,17-19H2,1H3,(H,31,32,33,34);3-13H,2,14-18H2,1H3,(H,30,31,32,33);3-4,7-15H,2,5-6,16-18H2,1H3,(H,30,31,32,33);3-5,7-14H,2,6,15-17H2,1H3,(H,29,30,31,32)
InChIKeyWFMWIIDSLGEIHP-UHFFFAOYSA-N
MW2246.27 g/mol
LogP17.98
Rot. Bonds55

About 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 161490236) has the molecular formula C112H108N28O25 and a molecular weight of 2246.27 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID161490236
Molecular FormulaC112H108N28O25
Molecular Weight2246.27 g/mol
Exact Mass2244.80
IUPAC Name4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCCCCCOON=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCOCCOON=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H29N7O6.C28H27N7O7.C28H27N7O6.C27H25N7O6/c1-2-39-29-30-25-12-8-11-24(28(37)40-17-6-3-7-18-41-42-35-38)26(25)36(29)19-20-13-15-21(16-14-20)22-9-4-5-10-23(22)27-31-33-34-32-27;1-2-39-28-29-24-9-5-8-23(27(36)40-16-14-38-15-17-41-42-34-37)25(24)35(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-30-32-33-31-26;1-2-39-28-29-24-11-7-10-23(27(36)40-16-5-6-17-41-35(37)38)25(24)34(28)18-19-12-14-20(15-13-19)21-8-3-4-9-22(21)26-30-32-33-31-26;1-2-38-27-28-23-10-5-9-22(26(35)39-15-6-16-40-34(36)37)24(23)33(27)17-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25-29-31-32-30-25/h4-5,8-16H,2-3,6-7,17-19H2,1H3,(H,31,32,33,34);3-13H,2,14-18H2,1H3,(H,30,31,32,33);3-4,7-15H,2,5-6,16-18H2,1H3,(H,30,31,32,33);3-5,7-14H,2,6,15-17H2,1H3,(H,29,30,31,32)
InChIKeyWFMWIIDSLGEIHP-UHFFFAOYSA-N
XLogP17.98
TPSA640.99 Ų
H-Bond Donors4
H-Bond Acceptors47
Rotatable Bonds55
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.27
LogP ≤ 517.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
2-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15225138
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 161067645
1-[2-(nitrooxymethyl)phenoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11365931
2-ethoxy-3-[[4-[2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 11498181
4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143266648
1-[(1R,3S,4S)-3-methoxy-4-nitrooxycyclopentanecarbonyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 46209428
1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 24962376

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 161490236) is 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCCCCCOON=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)OCCOCCOON=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is WFMWIIDSLGEIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O6.C28H27N7O7.C28H27N7O6.C27H25N7O6/c1-2-39-29-30-25-12-8-11-24(28(37)40-17-6-3-7-18-41-42-35-38)26(25)36(29)19-20-13-15-21(16-14-20)22-9-4-5-10-23(22)27-31-33-34-32-27;1-2-39-28-29-24-9-5-8-23(27(36)40-16-14-38-15-17-41-42-34-37)25(24)35(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-30-32-33-31-26;1-2-39-28-29-24-11-7-10-23(27(36)40-16-5-6-17-41-35(37)38)25(24)34(28)18-19-12-14-20(15-13-19)21-8-3-4-9-22(21)26-30-32-33-31-26;1-2-38-27-28-23-10-5-9-22(26(35)39-15-6-16-40-34(36)37)24(23)33(27)17-18-11-13-19(14-12-18)20-7-3-4-8-21(20)25-29-31-32-30-25/h4-5,8-16H,2-3,6-7,17-19H2,1H3,(H,31,32,33,34);3-13H,2,14-18H2,1H3,(H,30,31,32,33);3-4,7-15H,2,5-6,16-18H2,1H3,(H,30,31,32,33);3-5,7-14H,2,6,15-17H2,1H3,(H,29,30,31,32).
What are the key properties of 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 2246.27 g/mol, XLogP of 17.98, 55 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 161490236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).