1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate

C36H36ClN7O10 — CID 143266414

IUPAC1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC(C)OC=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CO[N+](=O)[O-])n2)cc1
InChIInChI=1S/C36H36ClN7O10/c1-4-5-14-31-38-33(37)32(35(46)54-24(3)51-22-45)42(31)19-25-15-17-26(18-16-25)29-12-8-9-13-30(29)34-39-41-43(40-34)23(2)53-36(47)50-20-27-10-6-7-11-28(27)21-52-44(48)49/h6-13,15-18,22-24H,4-5,14,19-21H2,1-3H3
InChIKeyHDAXSFDFAMZIDT-UHFFFAOYSA-N
MW762.18 g/mol
LogP6.50
Rot. Bonds18

About 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate

1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 143266414) has the molecular formula C36H36ClN7O10 and a molecular weight of 762.18 g/mol. Its IUPAC name is 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID143266414
Molecular FormulaC36H36ClN7O10
Molecular Weight762.18 g/mol
Exact Mass761.22
IUPAC Name1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC(C)OC=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CO[N+](=O)[O-])n2)cc1
InChIInChI=1S/C36H36ClN7O10/c1-4-5-14-31-38-33(37)32(35(46)54-24(3)51-22-45)42(31)19-25-15-17-26(18-16-25)29-12-8-9-13-30(29)34-39-41-43(40-34)23(2)53-36(47)50-20-27-10-6-7-11-28(27)21-52-44(48)49/h6-13,15-18,22-24H,4-5,14,19-21H2,1-3H3
InChIKeyHDAXSFDFAMZIDT-UHFFFAOYSA-N
XLogP6.50
TPSA201.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.18
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 143266350
2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 143266565
2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70324859
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
[2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11490198
4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
CID 143266890
propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24748496
[(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 59370640
1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 89057501
[4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate
CID 143266904
[(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24962010
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 16639207

Frequently Asked Questions

What is the IUPAC name of 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 143266414) is 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CO[N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is HDAXSFDFAMZIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O10/c1-4-5-14-31-38-33(37)32(35(46)54-24(3)51-22-45)42(31)19-25-15-17-26(18-16-25)29-12-8-9-13-30(29)34-39-41-43(40-34)23(2)53-36(47)50-20-27-10-6-7-11-28(27)21-52-44(48)49/h6-13,15-18,22-24H,4-5,14,19-21H2,1-3H3.
What are the key properties of 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 762.18 g/mol, XLogP of 6.50, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 143266414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).