8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate

C30H38BrN3O4 — CID 88886811

IUPAC8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate
SMILESCC(=O)C(C)(C)CC(C)(Br)C(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H38BrN3O4/c1-23(35)29(2,3)22-30(4,31)28(36)38-20-10-8-6-5-7-9-19-37-27-17-15-26(16-18-27)34-33-25-13-11-24(21-32)12-14-25/h11-18H,5-10,19-20,22H2,1-4H3/b34-33+
InChIKeyVYVUIWNRYFNLFE-JEIPZWNWSA-N
MW584.56 g/mol
LogP8.40
Rot. Bonds16

About 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate

8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate (PubChem CID 88886811) has the molecular formula C30H38BrN3O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate.

Molecular Properties

Compound Name8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate
PubChem CID88886811
Molecular FormulaC30H38BrN3O4
Molecular Weight584.56 g/mol
Exact Mass583.20
IUPAC Name8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate
SMILESCC(=O)C(C)(C)CC(C)(Br)C(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H38BrN3O4/c1-23(35)29(2,3)22-30(4,31)28(36)38-20-10-8-6-5-7-9-19-37-27-17-15-26(16-18-27)34-33-25-13-11-24(21-32)12-14-25/h11-18H,5-10,19-20,22H2,1-4H3/b34-33+
InChIKeyVYVUIWNRYFNLFE-JEIPZWNWSA-N
XLogP8.40
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 155554421
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-[[4-(8-imidazol-1-yloctoxy)phenyl]diazenyl]benzonitrile
CID 101189546
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate?
The IUPAC name of 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate (CID 88886811) is 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate.
What is the SMILES notation for 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate?
The canonical SMILES for 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate is CC(=O)C(C)(C)CC(C)(Br)C(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate?
The InChIKey is VYVUIWNRYFNLFE-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H38BrN3O4/c1-23(35)29(2,3)22-30(4,31)28(36)38-20-10-8-6-5-7-9-19-37-27-17-15-26(16-18-27)34-33-25-13-11-24(21-32)12-14-25/h11-18H,5-10,19-20,22H2,1-4H3/b34-33+.
What are the key properties of 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate?
8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate has a molecular weight of 584.56 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate is sourced from PubChem (CID 88886811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).