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

C31H46N4O9 — CID 12049591

IUPACethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C31H46N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)44-22-34-32-28(29(33-34)31(38)43-6-2)30(37)23-20-25(41-3)26(42-4)21-24(23)35(39)40/h20-21H,5-19,22H2,1-4H3
InChIKeyXYKVVCFCJLKCHT-UHFFFAOYSA-N
MW618.73 g/mol
LogP6.59
Rot. Bonds23

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

ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate (PubChem CID 12049591) has the molecular formula C31H46N4O9 and a molecular weight of 618.73 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate
PubChem CID12049591
Molecular FormulaC31H46N4O9
Molecular Weight618.73 g/mol
Exact Mass618.33
IUPAC Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C31H46N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)44-22-34-32-28(29(33-34)31(38)43-6-2)30(37)23-20-25(41-3)26(42-4)21-24(23)35(39)40/h20-21H,5-19,22H2,1-4H3
InChIKeyXYKVVCFCJLKCHT-UHFFFAOYSA-N
XLogP6.59
TPSA161.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate (CID 12049591) is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate is CCCCCCCCCCCCCCCC(=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-(hexadecanoyloxymethyl)triazole-4-carboxylate?
The InChIKey is XYKVVCFCJLKCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-27(36)44-22-34-32-28(29(33-34)31(38)43-6-2)30(37)23-20-25(41-3)26(42-4)21-24(23)35(39)40/h20-21H,5-19,22H2,1-4H3.
What are the key properties of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate?
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hexadecanoyloxymethyl)triazole-4-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 6.59, 23 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-(hexadecanoyloxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 12049591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).