methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate

C27H19ClN2O6 — CID 164629086

About methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate

methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 164629086) has the molecular formula C27H19ClN2O6 and a molecular weight of 502.91 g/mol. Its IUPAC name is methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
• PubChem CID: 164629086
• Molecular Formula: C27H19ClN2O6
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.09
• IUPAC Name: methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C4OC4C(=O)c4ccc(Cl)cc4)cc3)c2)on1
• InChI: InChI=1S/C27H19ClN2O6/c1-34-27(33)21-14-22(36-30-21)18-3-2-4-20(13-18)29-26(32)17-7-5-16(6-8-17)24-25(35-24)23(31)15-9-11-19(28)12-10-15/h2-14,24-25H,1H3,(H,29,32)
• InChIKey: BGEHUVLTVONRFO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The IUPAC name of methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate (CID 164629086) is methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C4OC4C(=O)c4ccc(Cl)cc4)cc3)c2)on1.

What is the InChIKey of methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

The InChIKey is BGEHUVLTVONRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O6/c1-34-27(33)21-14-22(36-30-21)18-3-2-4-20(13-18)29-26(32)17-7-5-16(6-8-17)24-25(35-24)23(31)15-9-11-19(28)12-10-15/h2-14,24-25H,1H3,(H,29,32).

What are the key properties of methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate?

methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 502.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[4-[3-(4-chlorobenzoyl)oxiran-2-yl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 164629086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).