[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate

C34H44N2O3 — CID 15421400

IUPAC[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C34H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27-38-32-23-17-29(18-24-32)34(37)39-33-25-21-31(22-26-33)36-35-30-19-15-28(2)16-20-30/h15-26H,3-14,27H2,1-2H3/b36-35+
InChIKeyBGVOKDWWHLEQBI-ULDVOPSXSA-N
MW528.74 g/mol
LogP10.71
Rot. Bonds18

About [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate

[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate (PubChem CID 15421400) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
PubChem CID15421400
Molecular FormulaC34H44N2O3
Molecular Weight528.74 g/mol
Exact Mass528.34
IUPAC Name[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C34H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27-38-32-23-17-29(18-24-32)34(37)39-33-25-21-31(22-26-33)36-35-30-19-15-28(2)16-20-30/h15-26H,3-14,27H2,1-2H3/b36-35+
InChIKeyBGVOKDWWHLEQBI-ULDVOPSXSA-N
XLogP10.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate (CID 15421400) is [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate?
The InChIKey is BGVOKDWWHLEQBI-ULDVOPSXSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27-38-32-23-17-29(18-24-32)34(37)39-33-25-21-31(22-26-33)36-35-30-19-15-28(2)16-20-30/h15-26H,3-14,27H2,1-2H3/b36-35+.
What are the key properties of [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate?
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate has a molecular weight of 528.74 g/mol, XLogP of 10.71, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 15421400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).