benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C30H17ClN2O6 — CID 86600622

About benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate

benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 86600622) has the molecular formula C30H17ClN2O6 and a molecular weight of 536.93 g/mol. Its IUPAC name is benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 86600622
• Molecular Formula: C30H17ClN2O6
• Molecular Weight: 536.93 g/mol
• Exact Mass: 536.08
• IUPAC Name: benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(Cl)c1ccc2nc(-c3cccc(N4C(=O)c5ccc(C(=O)OCc6ccccc6)cc5C4=O)c3)oc2c1
• InChI: InChI=1S/C30H17ClN2O6/c31-26(34)18-10-12-24-25(15-18)39-27(32-24)19-7-4-8-21(13-19)33-28(35)22-11-9-20(14-23(22)29(33)36)30(37)38-16-17-5-2-1-3-6-17/h1-15H,16H2
• InChIKey: JOZDMUYVHPOVBK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 106.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.93
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 86600622) is benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(Cl)c1ccc2nc(-c3cccc(N4C(=O)c5ccc(C(=O)OCc6ccccc6)cc5C4=O)c3)oc2c1.

What is the InChIKey of benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is JOZDMUYVHPOVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17ClN2O6/c31-26(34)18-10-12-24-25(15-18)39-27(32-24)19-7-4-8-21(13-19)33-28(35)22-11-9-20(14-23(22)29(33)36)30(37)38-16-17-5-2-1-3-6-17/h1-15H,16H2.

What are the key properties of benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 536.93 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 86600622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).