[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate

C35H46N2O3 — CID 122206762

IUPAC[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-39-33-25-21-31(22-26-33)36-37-32-23-27-34(28-24-32)40-35(38)30-19-16-15-17-20-30/h15-17,19-28H,2-14,18,29H2,1H3/b37-36+
InChIKeyQOBUQLPFLYCMDI-BSRQYYOTSA-N
MW542.76 g/mol
LogP11.18
Rot. Bonds20

About [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate

[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate (PubChem CID 122206762) has the molecular formula C35H46N2O3 and a molecular weight of 542.76 g/mol. Its IUPAC name is [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
PubChem CID122206762
Molecular FormulaC35H46N2O3
Molecular Weight542.76 g/mol
Exact Mass542.35
IUPAC Name[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-39-33-25-21-31(22-26-33)36-37-32-23-27-34(28-24-32)40-35(38)30-19-16-15-17-20-30/h15-17,19-28H,2-14,18,29H2,1H3/b37-36+
InChIKeyQOBUQLPFLYCMDI-BSRQYYOTSA-N
XLogP11.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 511.18
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
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
CID 101147347
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate?
The IUPAC name of [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate (CID 122206762) is [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate.
What is the SMILES notation for [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate?
The canonical SMILES for [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate is CCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate?
The InChIKey is QOBUQLPFLYCMDI-BSRQYYOTSA-N. The full InChI is InChI=1S/C35H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-39-33-25-21-31(22-26-33)36-37-32-23-27-34(28-24-32)40-35(38)30-19-16-15-17-20-30/h15-17,19-28H,2-14,18,29H2,1H3/b37-36+.
What are the key properties of [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate?
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate has a molecular weight of 542.76 g/mol, XLogP of 11.18, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate is sourced from PubChem (CID 122206762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).