(2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate

C58H40Cl4N6O8 — CID 136854762

About (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate

(2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate (PubChem CID 136854762) has the molecular formula C58H40Cl4N6O8 and a molecular weight of 1090.80 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate.

Molecular Properties

• Compound Name: (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
• PubChem CID: 136854762
• Molecular Formula: C58H40Cl4N6O8
• Molecular Weight: 1090.80 g/mol
• Exact Mass: 1088.17
• IUPAC Name: (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
• SMILES: CCc1ccc(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5ccc(CC)c(C(=O)Oc6ccc(Cl)cc6Cl)c5)c4O)cc3)cc3ccccc23)cc1C(=O)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C58H40Cl4N6O8/c1-3-31-13-17-39(29-43(31)57(73)75-49-23-15-35(59)27-47(49)61)65-67-51-41-11-7-5-9-33(41)25-45(53(51)69)55(71)63-37-19-21-38(22-20-37)64-56(72)46-26-34-10-6-8-12-42(34)52(54(46)70)68-66-40-18-14-32(4-2)44(30-40)58(74)76-50-24-16-36(60)28-48(50)62/h5-30,69-70H,3-4H2,1-2H3,(H,63,71)(H,64,72)/b67-65+,68-66+
• InChIKey: VCUJITLSNHMKGN-QHPKXGADSA-N
• XLogP: 16.92
• TPSA: 200.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.80
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate?

The IUPAC name of (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate (CID 136854762) is (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate.

What is the SMILES notation for (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate?

The canonical SMILES for (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate is CCc1ccc(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5ccc(CC)c(C(=O)Oc6ccc(Cl)cc6Cl)c5)c4O)cc3)cc3ccccc23)cc1C(=O)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate?

The InChIKey is VCUJITLSNHMKGN-QHPKXGADSA-N. The full InChI is InChI=1S/C58H40Cl4N6O8/c1-3-31-13-17-39(29-43(31)57(73)75-49-23-15-35(59)27-47(49)61)65-67-51-41-11-7-5-9-33(41)25-45(53(51)69)55(71)63-37-19-21-38(22-20-37)64-56(72)46-26-34-10-6-8-12-42(34)52(54(46)70)68-66-40-18-14-32(4-2)44(30-40)58(74)76-50-24-16-36(60)28-48(50)62/h5-30,69-70H,3-4H2,1-2H3,(H,63,71)(H,64,72)/b67-65+,68-66+.

What are the key properties of (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate?

(2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate has a molecular weight of 1090.80 g/mol, XLogP of 16.92, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate is sourced from PubChem (CID 136854762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).