methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate

C59H63N3O8 — CID 172547675

About methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate

methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate (PubChem CID 172547675) has the molecular formula C59H63N3O8 and a molecular weight of 942.17 g/mol. Its IUPAC name is methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate
• PubChem CID: 172547675
• Molecular Formula: C59H63N3O8
• Molecular Weight: 942.17 g/mol
• Exact Mass: 941.46
• IUPAC Name: methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate
• SMILES: CCCCCCCCCc1ccc(Oc2cc(Nc3ccccc3C#N)c3c(c2O)C(=O)c2c(Nc4ccccc4C(=O)OC)cc(Oc4ccc(CCCCCCCCC)cc4)c(O)c2C3=O)cc1
• InChI: InChI=1S/C59H63N3O8/c1-4-6-8-10-12-14-16-22-39-28-32-42(33-29-39)69-49-36-47(61-45-26-20-18-24-41(45)38-60)51-53(55(49)63)58(66)52-48(62-46-27-21-19-25-44(46)59(67)68-3)37-50(56(64)54(52)57(51)65)70-43-34-30-40(31-35-43)23-17-15-13-11-9-7-5-2/h18-21,24-37,61-64H,4-17,22-23H2,1-3H3
• InChIKey: DTDJZRRWEBMYPU-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 167.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.17
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate?

The IUPAC name of methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate (CID 172547675) is methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate.

What is the SMILES notation for methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate?

The canonical SMILES for methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate is CCCCCCCCCc1ccc(Oc2cc(Nc3ccccc3C#N)c3c(c2O)C(=O)c2c(Nc4ccccc4C(=O)OC)cc(Oc4ccc(CCCCCCCCC)cc4)c(O)c2C3=O)cc1.

What is the InChIKey of methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate?

The InChIKey is DTDJZRRWEBMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63N3O8/c1-4-6-8-10-12-14-16-22-39-28-32-42(33-29-39)69-49-36-47(61-45-26-20-18-24-41(45)38-60)51-53(55(49)63)58(66)52-48(62-46-27-21-19-25-44(46)59(67)68-3)37-50(56(64)54(52)57(51)65)70-43-34-30-40(31-35-43)23-17-15-13-11-9-7-5-2/h18-21,24-37,61-64H,4-17,22-23H2,1-3H3.

What are the key properties of methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate?

methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate has a molecular weight of 942.17 g/mol, XLogP of 15.19, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate is sourced from PubChem (CID 172547675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).