ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate

C31H31N3O9 — CID 78076458

IUPACethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)C#Cc1c(C(=O)OCC)nnn1C1CC(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C31H31N3O9/c1-5-39-27(35)16-15-23-28(31(38)40-6-2)32-33-34(23)26-17-24(43-30(37)22-13-9-20(4)10-14-22)25(42-26)18-41-29(36)21-11-7-19(3)8-12-21/h7-14,24-26H,5-6,17-18H2,1-4H3
InChIKeyXTZWMMPKAKVUOI-UHFFFAOYSA-N
MW589.60 g/mol
LogP3.36
Rot. Bonds9

About ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate

ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate (PubChem CID 78076458) has the molecular formula C31H31N3O9 and a molecular weight of 589.60 g/mol. Its IUPAC name is ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate
PubChem CID78076458
Molecular FormulaC31H31N3O9
Molecular Weight589.60 g/mol
Exact Mass589.21
IUPAC Nameethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)C#Cc1c(C(=O)OCC)nnn1C1CC(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C31H31N3O9/c1-5-39-27(35)16-15-23-28(31(38)40-6-2)32-33-34(23)26-17-24(43-30(37)22-13-9-20(4)10-14-22)25(42-26)18-41-29(36)21-11-7-19(3)8-12-21/h7-14,24-26H,5-6,17-18H2,1-4H3
InChIKeyXTZWMMPKAKVUOI-UHFFFAOYSA-N
XLogP3.36
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate (CID 78076458) is ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate is CCOC(=O)C#Cc1c(C(=O)OCC)nnn1C1CC(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)O1.
What is the InChIKey of ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate?
The InChIKey is XTZWMMPKAKVUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O9/c1-5-39-27(35)16-15-23-28(31(38)40-6-2)32-33-34(23)26-17-24(43-30(37)22-13-9-20(4)10-14-22)25(42-26)18-41-29(36)21-11-7-19(3)8-12-21/h7-14,24-26H,5-6,17-18H2,1-4H3.
What are the key properties of ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate?
ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate has a molecular weight of 589.60 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 78076458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).