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

C26H29N5O7 — CID 72527251

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

ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate (PubChem CID 72527251) has the molecular formula C26H29N5O7 and a molecular weight of 523.55 g/mol. Its IUPAC name is 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: ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
• PubChem CID: 72527251
• Molecular Formula: C26H29N5O7
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.21
• IUPAC Name: ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
• SMILES: CCOC(=O)C(C=Cc1ccc(NC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)=CCO
• InChI: InChI=1S/C26H29N5O7/c1-2-37-26(34)19(15-17-32)10-7-18-8-11-20(12-9-18)28-23(33)6-4-3-5-16-27-21-13-14-22(31(35)36)25-24(21)29-38-30-25/h7-15,27,32H,2-6,16-17H2,1H3,(H,28,33)
• InChIKey: VXIYMWICUSWMQQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 169.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate (CID 72527251) is 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 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 ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate is CCOC(=O)C(C=Cc1ccc(NC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)=CCO.

What is the InChIKey of 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 VXIYMWICUSWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O7/c1-2-37-26(34)19(15-17-32)10-7-18-8-11-20(12-9-18)28-23(33)6-4-3-5-16-27-21-13-14-22(31(35)36)25-24(21)29-38-30-25/h7-15,27,32H,2-6,16-17H2,1H3,(H,28,33).

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

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 523.55 g/mol, XLogP of 4.24, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 72527251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).