2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide

C48H38N6O4 — CID 4596568

IUPAC2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)Nc3ccc(/N=N/c4ccccc4)c(NC(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc45)c3)c3ccccc3n2)cc1
InChIInChI=1S/C48H38N6O4/c1-3-57-35-23-18-31(19-24-35)44-29-39(37-14-8-10-16-41(37)50-44)47(55)49-34-22-27-43(54-53-33-12-6-5-7-13-33)46(28-34)52-48(56)40-30-45(51-42-17-11-9-15-38(40)42)32-20-25-36(26-21-32)58-4-2/h5-30H,3-4H2,1-2H3,(H,49,55)(H,52,56)/b54-53+
InChIKeyQXVSYOMASZNDGS-DBFBYELTSA-N
MW762.87 g/mol
LogP11.83
Rot. Bonds12

About 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide (PubChem CID 4596568) has the molecular formula C48H38N6O4 and a molecular weight of 762.87 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide
PubChem CID4596568
Molecular FormulaC48H38N6O4
Molecular Weight762.87 g/mol
Exact Mass762.30
IUPAC Name2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)Nc3ccc(/N=N/c4ccccc4)c(NC(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc45)c3)c3ccccc3n2)cc1
InChIInChI=1S/C48H38N6O4/c1-3-57-35-23-18-31(19-24-35)44-29-39(37-14-8-10-16-41(37)50-44)47(55)49-34-22-27-43(54-53-33-12-6-5-7-13-33)46(28-34)52-48(56)40-30-45(51-42-17-11-9-15-38(40)42)32-20-25-36(26-21-32)58-4-2/h5-30H,3-4H2,1-2H3,(H,49,55)(H,52,56)/b54-53+
InChIKeyQXVSYOMASZNDGS-DBFBYELTSA-N
XLogP11.83
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide (CID 4596568) is 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)Nc3ccc(/N=N/c4ccccc4)c(NC(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc45)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide?
The InChIKey is QXVSYOMASZNDGS-DBFBYELTSA-N. The full InChI is InChI=1S/C48H38N6O4/c1-3-57-35-23-18-31(19-24-35)44-29-39(37-14-8-10-16-41(37)50-44)47(55)49-34-22-27-43(54-53-33-12-6-5-7-13-33)46(28-34)52-48(56)40-30-45(51-42-17-11-9-15-38(40)42)32-20-25-36(26-21-32)58-4-2/h5-30H,3-4H2,1-2H3,(H,49,55)(H,52,56)/b54-53+.
What are the key properties of 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide?
2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide has a molecular weight of 762.87 g/mol, XLogP of 11.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[3-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyldiazenylphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 4596568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).