5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate

C40H47N7O6 — CID 163522401

IUPAC5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
SMILESCCN(CCOC(=O)C(C)CC(C)(CC)C(=O)OC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc(/N=N/c4ccccc4)cc3)cc2OC)cc1
InChIInChI=1S/C40H47N7O6/c1-8-40(4,39(49)52-7)27-28(3)38(48)53-24-23-47(9-2)33-21-19-32(20-22-33)44-46-35-26-36(50-5)34(25-37(35)51-6)45-43-31-17-15-30(16-18-31)42-41-29-13-11-10-12-14-29/h10-22,25-26,28H,8-9,23-24,27H2,1-7H3/b42-41+,45-43+,46-44+
InChIKeyDLYMNIJYKRUTKI-WHFTWJTLSA-N
MW721.86 g/mol
LogP10.94
Rot. Bonds18

About 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate

5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 163522401) has the molecular formula C40H47N7O6 and a molecular weight of 721.86 g/mol. Its IUPAC name is 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
PubChem CID163522401
Molecular FormulaC40H47N7O6
Molecular Weight721.86 g/mol
Exact Mass721.36
IUPAC Name5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
SMILESCCN(CCOC(=O)C(C)CC(C)(CC)C(=O)OC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc(/N=N/c4ccccc4)cc3)cc2OC)cc1
InChIInChI=1S/C40H47N7O6/c1-8-40(4,39(49)52-7)27-28(3)38(48)53-24-23-47(9-2)33-21-19-32(20-22-33)44-46-35-26-36(50-5)34(25-37(35)51-6)45-43-31-17-15-30(16-18-31)42-41-29-13-11-10-12-14-29/h10-22,25-26,28H,8-9,23-24,27H2,1-7H3/b42-41+,45-43+,46-44+
InChIKeyDLYMNIJYKRUTKI-WHFTWJTLSA-N
XLogP10.94
TPSA148.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate (CID 163522401) is 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate is CCN(CCOC(=O)C(C)CC(C)(CC)C(=O)OC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc(/N=N/c4ccccc4)cc3)cc2OC)cc1.
What is the InChIKey of 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is DLYMNIJYKRUTKI-WHFTWJTLSA-N. The full InChI is InChI=1S/C40H47N7O6/c1-8-40(4,39(49)52-7)27-28(3)38(48)53-24-23-47(9-2)33-21-19-32(20-22-33)44-46-35-26-36(50-5)34(25-37(35)51-6)45-43-31-17-15-30(16-18-31)42-41-29-13-11-10-12-14-29/h10-22,25-26,28H,8-9,23-24,27H2,1-7H3/b42-41+,45-43+,46-44+.
What are the key properties of 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 721.86 g/mol, XLogP of 10.94, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-[[2,5-dimethoxy-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 163522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).