[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate

C36H48N2O4 — CID 101192631

IUPAC[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCC(C)C)cc3)cc2)cc1
InChIInChI=1S/C36H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-27-40-33-20-14-30(15-21-33)36(39)42-35-24-18-32(19-25-35)38-37-31-16-22-34(23-17-31)41-28-26-29(2)3/h14-25,29H,4-13,26-28H2,1-3H3/b38-37+
InChIKeyQUIOOAPXTNCEQD-HEFFKOSUSA-N
MW572.79 g/mol
LogP11.05
Rot. Bonds20

About [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate

[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate (PubChem CID 101192631) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
PubChem CID101192631
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Name[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCC(C)C)cc3)cc2)cc1
InChIInChI=1S/C36H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-27-40-33-20-14-30(15-21-33)36(39)42-35-24-18-32(19-25-35)38-37-31-16-22-34(23-17-31)41-28-26-29(2)3/h14-25,29H,4-13,26-28H2,1-3H3/b38-37+
InChIKeyQUIOOAPXTNCEQD-HEFFKOSUSA-N
XLogP11.05
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 511.05
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-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[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-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate (CID 101192631) is [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCC(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
The InChIKey is QUIOOAPXTNCEQD-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-27-40-33-20-14-30(15-21-33)36(39)42-35-24-18-32(19-25-35)38-37-31-16-22-34(23-17-31)41-28-26-29(2)3/h14-25,29H,4-13,26-28H2,1-3H3/b38-37+.
What are the key properties of [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate has a molecular weight of 572.79 g/mol, XLogP of 11.05, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 101192631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).