ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate

C22H28N4O10 — CID 12051536

IUPACethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate
SMILESCCCCCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C22H28N4O10/c1-5-7-8-9-10-35-22(29)36-13-25-23-18(19(24-25)21(28)34-6-2)20(27)14-11-16(32-3)17(33-4)12-15(14)26(30)31/h11-12H,5-10,13H2,1-4H3
InChIKeyNEABHENBWMHAHJ-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.30
Rot. Bonds14

About ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate

ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate (PubChem CID 12051536) has the molecular formula C22H28N4O10 and a molecular weight of 508.48 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate
PubChem CID12051536
Molecular FormulaC22H28N4O10
Molecular Weight508.48 g/mol
Exact Mass508.18
IUPAC Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate
SMILESCCCCCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C22H28N4O10/c1-5-7-8-9-10-35-22(29)36-13-25-23-18(19(24-25)21(28)34-6-2)20(27)14-11-16(32-3)17(33-4)12-15(14)26(30)31/h11-12H,5-10,13H2,1-4H3
InChIKeyNEABHENBWMHAHJ-UHFFFAOYSA-N
XLogP3.30
TPSA171.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}

Analyze ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate (CID 12051536) is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate is CCCCCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate?
The InChIKey is NEABHENBWMHAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O10/c1-5-7-8-9-10-35-22(29)36-13-25-23-18(19(24-25)21(28)34-6-2)20(27)14-11-16(32-3)17(33-4)12-15(14)26(30)31/h11-12H,5-10,13H2,1-4H3.
What are the key properties of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate?
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate has a molecular weight of 508.48 g/mol, XLogP of 3.30, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexoxycarbonyloxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 12051536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).