(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate

C30H31N7O8 — CID 59064813

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate (PubChem CID 59064813) has the molecular formula C30H31N7O8 and a molecular weight of 617.62 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
• PubChem CID: 59064813
• Molecular Formula: C30H31N7O8
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
• SMILES: CCN(CCCC(=O)ON1C(=O)CCC1=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
• InChI: InChI=1S/C30H31N7O8/c1-4-35(17-5-6-30(40)45-36-28(38)15-16-29(36)39)22-11-7-20(8-12-22)31-33-24-18-27(44-3)25(19-26(24)43-2)34-32-21-9-13-23(14-10-21)37(41)42/h7-14,18-19H,4-6,15-17H2,1-3H3/b33-31+,34-32+
• InChIKey: ASEYPGAJRXHVKO-FMWAKIAMSA-N
• XLogP: 6.66
• TPSA: 177.96 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate (CID 59064813) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate is CCN(CCCC(=O)ON1C(=O)CCC1=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate?

The InChIKey is ASEYPGAJRXHVKO-FMWAKIAMSA-N. The full InChI is InChI=1S/C30H31N7O8/c1-4-35(17-5-6-30(40)45-36-28(38)15-16-29(36)39)22-11-7-20(8-12-22)31-33-24-18-27(44-3)25(19-26(24)43-2)34-32-21-9-13-23(14-10-21)37(41)42/h7-14,18-19H,4-6,15-17H2,1-3H3/b33-31+,34-32+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate has a molecular weight of 617.62 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate is sourced from PubChem (CID 59064813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).