bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate

C54H69N5O11 — CID 59408825

About bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate

bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate (PubChem CID 59408825) has the molecular formula C54H69N5O11 and a molecular weight of 964.17 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate.

Molecular Properties

• Compound Name: bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
• PubChem CID: 59408825
• Molecular Formula: C54H69N5O11
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.50
• IUPAC Name: bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
• SMILES: CCCCOC(=O)c1ccc(Oc2nc(Nc3ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc3)nc(Nc3ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc3)n2)cc1
• InChI: InChI=1S/C54H69N5O11/c1-14-15-28-65-43(60)37-20-26-40(27-21-37)70-50-58-48(55-38-22-16-35(17-23-38)29-41(44(61)66-31-51(2,3)4)45(62)67-32-52(5,6)7)57-49(59-50)56-39-24-18-36(19-25-39)30-42(46(63)68-33-53(8,9)10)47(64)69-34-54(11,12)13/h16-27,29-30H,14-15,28,31-34H2,1-13H3,(H2,55,56,57,58,59)
• InChIKey: HMWAHYJJAWBVHF-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 203.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?

The IUPAC name of bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate (CID 59408825) is bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate.

What is the SMILES notation for bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?

The canonical SMILES for bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate is CCCCOC(=O)c1ccc(Oc2nc(Nc3ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc3)nc(Nc3ccc(C=C(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C)cc3)n2)cc1.

What is the InChIKey of bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?

The InChIKey is HMWAHYJJAWBVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N5O11/c1-14-15-28-65-43(60)37-20-26-40(27-21-37)70-50-58-48(55-38-22-16-35(17-23-38)29-41(44(61)66-31-51(2,3)4)45(62)67-32-52(5,6)7)57-49(59-50)56-39-24-18-36(19-25-39)30-42(46(63)68-33-53(8,9)10)47(64)69-34-54(11,12)13/h16-27,29-30H,14-15,28,31-34H2,1-13H3,(H2,55,56,57,58,59).

What are the key properties of bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?

bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate has a molecular weight of 964.17 g/mol, XLogP of 11.23, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 59408825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).