2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate

C42H47N7O11 — CID 72527252

About 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate

2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate (PubChem CID 72527252) has the molecular formula C42H47N7O11 and a molecular weight of 825.88 g/mol. Its IUPAC name is 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
• PubChem CID: 72527252
• Molecular Formula: C42H47N7O11
• Molecular Weight: 825.88 g/mol
• Exact Mass: 825.33
• IUPAC Name: 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
• SMILES: CCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)C(C=Cc3ccc(NC(=O)CCCCCNc4ccc([N+](=O)[O-])c5nonc45)cc3)=CCO)c(=O)oc2c1
• InChI: InChI=1S/C42H47N7O11/c1-3-48(4-2)32-16-13-30-26-33(42(54)59-36(30)27-32)40(52)44-21-23-57-24-25-58-41(53)29(19-22-50)12-9-28-10-14-31(15-11-28)45-37(51)8-6-5-7-20-43-34-17-18-35(49(55)56)39-38(34)46-60-47-39/h9-19,26-27,43,50H,3-8,20-25H2,1-2H3,(H,44,52)(H,45,51)
• InChIKey: DXYXIYPZFUUIPN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 241.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?

The IUPAC name of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate (CID 72527252) is 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate.

What is the SMILES notation for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?

The canonical SMILES for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate is CCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)C(C=Cc3ccc(NC(=O)CCCCCNc4ccc([N+](=O)[O-])c5nonc45)cc3)=CCO)c(=O)oc2c1.

What is the InChIKey of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?

The InChIKey is DXYXIYPZFUUIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O11/c1-3-48(4-2)32-16-13-30-26-33(42(54)59-36(30)27-32)40(52)44-21-23-57-24-25-58-41(53)29(19-22-50)12-9-28-10-14-31(15-11-28)45-37(51)8-6-5-7-20-43-34-17-18-35(49(55)56)39-38(34)46-60-47-39/h9-19,26-27,43,50H,3-8,20-25H2,1-2H3,(H,44,52)(H,45,51).

What are the key properties of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?

2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate has a molecular weight of 825.88 g/mol, XLogP of 5.62, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate is sourced from PubChem (CID 72527252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).