oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate

C35H47NO8 — CID 22319716

About oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate

oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate (PubChem CID 22319716) has the molecular formula C35H47NO8 and a molecular weight of 609.76 g/mol. Its IUPAC name is oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
• PubChem CID: 22319716
• Molecular Formula: C35H47NO8
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.33
• IUPAC Name: oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
• SMILES: CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C33H45NO4.C2H2O4/c1-6-9-12-30-31(28-23-27(17-18-29(28)38-30)33(36)37-24(4)5)32(35)26-15-13-25(14-16-26)19-22-34(20-10-7-2)21-11-8-3;3-1(4)2(5)6/h13-18,23-24H,6-12,19-22H2,1-5H3;(H,3,4)(H,5,6)
• InChIKey: PBPHMHZXGALNNZ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?

The IUPAC name of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate (CID 22319716) is oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate.

What is the SMILES notation for oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?

The canonical SMILES for oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate is CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCN(CCCC)CCCC)cc1.O=C(O)C(=O)O.

What is the InChIKey of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?

The InChIKey is PBPHMHZXGALNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO4.C2H2O4/c1-6-9-12-30-31(28-23-27(17-18-29(28)38-30)33(36)37-24(4)5)32(35)26-15-13-25(14-16-26)19-22-34(20-10-7-2)21-11-8-3;3-1(4)2(5)6/h13-18,23-24H,6-12,19-22H2,1-5H3;(H,3,4)(H,5,6).

What are the key properties of oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate?

oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate has a molecular weight of 609.76 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 22319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).