[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate

C23H22N4O10 — CID 142646379

IUPAC[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCn2nc(C(=O)c3ccc(OC)cc3[N+](=O)[O-])c(C(C)OC(=O)O)n2)cc1
InChIInChI=1S/C23H22N4O10/c1-13(37-23(30)31)20-21(22(29)17-9-8-16(35-3)11-18(17)27(32)33)25-26(24-20)12-36-19(28)10-14-4-6-15(34-2)7-5-14/h4-9,11,13H,10,12H2,1-3H3,(H,30,31)
InChIKeyNLFRETPTZCNZTI-UHFFFAOYSA-N
MW514.45 g/mol
LogP2.93
Rot. Bonds11

About [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate

[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate (PubChem CID 142646379) has the molecular formula C23H22N4O10 and a molecular weight of 514.45 g/mol. Its IUPAC name is [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
PubChem CID142646379
Molecular FormulaC23H22N4O10
Molecular Weight514.45 g/mol
Exact Mass514.13
IUPAC Name[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCn2nc(C(=O)c3ccc(OC)cc3[N+](=O)[O-])c(C(C)OC(=O)O)n2)cc1
InChIInChI=1S/C23H22N4O10/c1-13(37-23(30)31)20-21(22(29)17-9-8-16(35-3)11-18(17)27(32)33)25-26(24-20)12-36-19(28)10-14-4-6-15(34-2)7-5-14/h4-9,11,13H,10,12H2,1-3H3,(H,30,31)
InChIKeyNLFRETPTZCNZTI-UHFFFAOYSA-N
XLogP2.93
TPSA182.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate?
The IUPAC name of [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate (CID 142646379) is [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCn2nc(C(=O)c3ccc(OC)cc3[N+](=O)[O-])c(C(C)OC(=O)O)n2)cc1.
What is the InChIKey of [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate?
The InChIKey is NLFRETPTZCNZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O10/c1-13(37-23(30)31)20-21(22(29)17-9-8-16(35-3)11-18(17)27(32)33)25-26(24-20)12-36-19(28)10-14-4-6-15(34-2)7-5-14/h4-9,11,13H,10,12H2,1-3H3,(H,30,31).
What are the key properties of [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate?
[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate has a molecular weight of 514.45 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 142646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).