[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate

C31H38N2O4 — CID 101192643

IUPAC[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCC(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O4/c1-4-5-6-7-8-9-22-35-28-16-10-25(11-17-28)31(34)37-30-20-14-27(15-21-30)33-32-26-12-18-29(19-13-26)36-23-24(2)3/h10-21,24H,4-9,22-23H2,1-3H3/b33-32+
InChIKeyWAEXTAXSZBRRIW-ULIFNZDWSA-N
MW502.66 g/mol
LogP9.10
Rot. Bonds15

About [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate

[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate (PubChem CID 101192643) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
PubChem CID101192643
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCC(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O4/c1-4-5-6-7-8-9-22-35-28-16-10-25(11-17-28)31(34)37-30-20-14-27(15-21-30)33-32-26-12-18-29(19-13-26)36-23-24(2)3/h10-21,24H,4-9,22-23H2,1-3H3/b33-32+
InChIKeyWAEXTAXSZBRRIW-ULIFNZDWSA-N
XLogP9.10
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate (CID 101192643) is [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCC(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate?
The InChIKey is WAEXTAXSZBRRIW-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-4-5-6-7-8-9-22-35-28-16-10-25(11-17-28)31(34)37-30-20-14-27(15-21-30)33-32-26-12-18-29(19-13-26)36-23-24(2)3/h10-21,24H,4-9,22-23H2,1-3H3/b33-32+.
What are the key properties of [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate?
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate has a molecular weight of 502.66 g/mol, XLogP of 9.10, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 101192643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).