methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate

C39H27N3O9 — CID 71829962

About methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate

methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 71829962) has the molecular formula C39H27N3O9 and a molecular weight of 681.66 g/mol. Its IUPAC name is methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
• PubChem CID: 71829962
• Molecular Formula: C39H27N3O9
• Molecular Weight: 681.66 g/mol
• Exact Mass: 681.17
• IUPAC Name: methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)noc1-c1cc(-c2onc(-c3ccccc3)c2C(=O)OC)cc(-c2onc(-c3ccccc3)c2C(=O)OC)c1
• InChI: InChI=1S/C39H27N3O9/c1-46-37(43)28-31(22-13-7-4-8-14-22)40-49-34(28)25-19-26(35-29(38(44)47-2)32(41-50-35)23-15-9-5-10-16-23)21-27(20-25)36-30(39(45)48-3)33(42-51-36)24-17-11-6-12-18-24/h4-21H,1-3H3
• InChIKey: UNTJQFJLHDCWTJ-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 156.99 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.66
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate?

The IUPAC name of methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate (CID 71829962) is methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)noc1-c1cc(-c2onc(-c3ccccc3)c2C(=O)OC)cc(-c2onc(-c3ccccc3)c2C(=O)OC)c1.

What is the InChIKey of methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate?

The InChIKey is UNTJQFJLHDCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O9/c1-46-37(43)28-31(22-13-7-4-8-14-22)40-49-34(28)25-19-26(35-29(38(44)47-2)32(41-50-35)23-15-9-5-10-16-23)21-27(20-25)36-30(39(45)48-3)33(42-51-36)24-17-11-6-12-18-24/h4-21H,1-3H3.

What are the key properties of methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate?

methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 681.66 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 71829962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).