[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate

C27H20ClN3O7 — CID 2394651

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate (PubChem CID 2394651) has the molecular formula C27H20ClN3O7 and a molecular weight of 533.92 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
• PubChem CID: 2394651
• Molecular Formula: C27H20ClN3O7
• Molecular Weight: 533.92 g/mol
• Exact Mass: 533.10
• IUPAC Name: [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
• SMILES: COc1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc(CN2C(=O)c3ccccc3C2=O)c1OC
• InChI: InChI=1S/C27H20ClN3O7/c1-35-21-12-16(27(34)37-14-22-29-30-24(38-22)15-7-9-18(28)10-8-15)11-17(23(21)36-2)13-31-25(32)19-5-3-4-6-20(19)26(31)33/h3-12H,13-14H2,1-2H3
• InChIKey: QBZADHYOWJGYOX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 121.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.92
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?

The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate (CID 2394651) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate.

What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?

The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate is COc1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc(CN2C(=O)c3ccccc3C2=O)c1OC.

What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?

The InChIKey is QBZADHYOWJGYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O7/c1-35-21-12-16(27(34)37-14-22-29-30-24(38-22)15-7-9-18(28)10-8-15)11-17(23(21)36-2)13-31-25(32)19-5-3-4-6-20(19)26(31)33/h3-12H,13-14H2,1-2H3.

What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate has a molecular weight of 533.92 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 2394651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).