methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

C23H22ClN3O9 — CID 25222992

About methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 25222992) has the molecular formula C23H22ClN3O9 and a molecular weight of 519.89 g/mol. Its IUPAC name is methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 25222992
• Molecular Formula: C23H22ClN3O9
• Molecular Weight: 519.89 g/mol
• Exact Mass: 519.10
• IUPAC Name: methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1nc(C#Cc2ccc(Cl)cc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
• InChI: InChI=1S/C23H22ClN3O9/c1-12(28)33-11-17-19(34-13(2)29)20(35-14(3)30)22(36-17)27-18(25-21(26-27)23(31)32-4)10-7-15-5-8-16(24)9-6-15/h5-6,8-9,17,19-20,22H,11H2,1-4H3/t17-,19-,20-,22-/m1/s1
• InChIKey: BNDBDQRDWAWKQB-JWUVWSEFSA-N
• XLogP: 1.44
• TPSA: 145.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.89
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (CID 25222992) is methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C#Cc2ccc(Cl)cc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1.

What is the InChIKey of methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

The InChIKey is BNDBDQRDWAWKQB-JWUVWSEFSA-N. The full InChI is InChI=1S/C23H22ClN3O9/c1-12(28)33-11-17-19(34-13(2)29)20(35-14(3)30)22(36-17)27-18(25-21(26-27)23(31)32-4)10-7-15-5-8-16(24)9-6-15/h5-6,8-9,17,19-20,22H,11H2,1-4H3/t17-,19-,20-,22-/m1/s1.

What are the key properties of methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?

methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 519.89 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 25222992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).