butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate

C20H24N4O11 — CID 142646447

IUPACbutyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate
SMILESCCCCOC(=O)OCn1nc(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c(C(C)OC(=O)O)n1
InChIInChI=1S/C20H24N4O11/c1-5-6-7-33-20(28)34-10-23-21-16(11(2)35-19(26)27)17(22-23)18(25)12-8-14(31-3)15(32-4)9-13(12)24(29)30/h8-9,11H,5-7,10H2,1-4H3,(H,26,27)
InChIKeyHVFYRRPUXPPAHS-UHFFFAOYSA-N
MW496.43 g/mol
LogP3.10
Rot. Bonds12

About butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate

butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate (PubChem CID 142646447) has the molecular formula C20H24N4O11 and a molecular weight of 496.43 g/mol. Its IUPAC name is butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate.

Molecular Properties

Compound Namebutyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate
PubChem CID142646447
Molecular FormulaC20H24N4O11
Molecular Weight496.43 g/mol
Exact Mass496.14
IUPAC Namebutyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate
SMILESCCCCOC(=O)OCn1nc(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c(C(C)OC(=O)O)n1
InChIInChI=1S/C20H24N4O11/c1-5-6-7-33-20(28)34-10-23-21-16(11(2)35-19(26)27)17(22-23)18(25)12-8-14(31-3)15(32-4)9-13(12)24(29)30/h8-9,11H,5-7,10H2,1-4H3,(H,26,27)
InChIKeyHVFYRRPUXPPAHS-UHFFFAOYSA-N
XLogP3.10
TPSA191.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate
CID 142646426
propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate
CID 142646397
[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 142646379
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate
CID 12051545
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
CID 110839097
4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid
CID 150874697
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160

Frequently Asked Questions

What is the IUPAC name of butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate?
The IUPAC name of butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate (CID 142646447) is butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate.
What is the SMILES notation for butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate?
The canonical SMILES for butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate is CCCCOC(=O)OCn1nc(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c(C(C)OC(=O)O)n1.
What is the InChIKey of butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate?
The InChIKey is HVFYRRPUXPPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O11/c1-5-6-7-33-20(28)34-10-23-21-16(11(2)35-19(26)27)17(22-23)18(25)12-8-14(31-3)15(32-4)9-13(12)24(29)30/h8-9,11H,5-7,10H2,1-4H3,(H,26,27).
What are the key properties of butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate?
butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate has a molecular weight of 496.43 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate is sourced from PubChem (CID 142646447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).