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

C27H38N4O9 — CID 12051545

IUPACethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate
SMILESCCCCCCCCCCCC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C27H38N4O9/c1-5-7-8-9-10-11-12-13-14-15-23(32)40-18-30-28-24(25(29-30)27(34)39-6-2)26(33)19-16-21(37-3)22(38-4)17-20(19)31(35)36/h16-17H,5-15,18H2,1-4H3
InChIKeyBFWDRMDPWOMBHE-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.03
Rot. Bonds19

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

ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate (PubChem CID 12051545) has the molecular formula C27H38N4O9 and a molecular weight of 562.62 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate
PubChem CID12051545
Molecular FormulaC27H38N4O9
Molecular Weight562.62 g/mol
Exact Mass562.26
IUPAC Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate
SMILESCCCCCCCCCCCC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C27H38N4O9/c1-5-7-8-9-10-11-12-13-14-15-23(32)40-18-30-28-24(25(29-30)27(34)39-6-2)26(33)19-16-21(37-3)22(38-4)17-20(19)31(35)36/h16-17H,5-15,18H2,1-4H3
InChIKeyBFWDRMDPWOMBHE-UHFFFAOYSA-N
XLogP5.03
TPSA161.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate
CID 142646447
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate
CID 142646426
ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
CID 22222573
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
5-amino-2-nitro-4-octoxybenzoic acid
CID 22131796

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate (CID 12051545) is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate is CCCCCCCCCCCC(=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-(dodecanoyloxymethyl)triazole-4-carboxylate?
The InChIKey is BFWDRMDPWOMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O9/c1-5-7-8-9-10-11-12-13-14-15-23(32)40-18-30-28-24(25(29-30)27(34)39-6-2)26(33)19-16-21(37-3)22(38-4)17-20(19)31(35)36/h16-17H,5-15,18H2,1-4H3.
What are the key properties of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate?
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 5.03, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 12051545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).