[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate

C46H58N2O7 — CID 102521128

IUPAC[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2OC(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C46H58N2O7/c1-4-7-10-11-12-13-14-15-16-17-34-53-41-28-22-38(23-29-41)47-48-43-31-30-42(54-45(49)36-18-24-39(25-19-36)51-32-8-5-2)35-44(43)55-46(50)37-20-26-40(27-21-37)52-33-9-6-3/h18-31,35H,4-17,32-34H2,1-3H3/b48-47+
InChIKeyVWUGSSXHJYKGPI-QJGAVIKSSA-N
MW750.98 g/mol
LogP13.20
Rot. Bonds26

About [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate

[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate (PubChem CID 102521128) has the molecular formula C46H58N2O7 and a molecular weight of 750.98 g/mol. Its IUPAC name is [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
PubChem CID102521128
Molecular FormulaC46H58N2O7
Molecular Weight750.98 g/mol
Exact Mass750.42
IUPAC Name[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2OC(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C46H58N2O7/c1-4-7-10-11-12-13-14-15-16-17-34-53-41-28-22-38(23-29-41)47-48-43-31-30-42(54-45(49)36-18-24-39(25-19-36)51-32-8-5-2)35-44(43)55-46(50)37-20-26-40(27-21-37)52-33-9-6-3/h18-31,35H,4-17,32-34H2,1-3H3/b48-47+
InChIKeyVWUGSSXHJYKGPI-QJGAVIKSSA-N
XLogP13.20
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[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-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate
CID 102345235
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400

Frequently Asked Questions

What is the IUPAC name of [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate (CID 102521128) is [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate is CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCCC)cc3)cc2OC(=O)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate?
The InChIKey is VWUGSSXHJYKGPI-QJGAVIKSSA-N. The full InChI is InChI=1S/C46H58N2O7/c1-4-7-10-11-12-13-14-15-16-17-34-53-41-28-22-38(23-29-41)47-48-43-31-30-42(54-45(49)36-18-24-39(25-19-36)51-32-8-5-2)35-44(43)55-46(50)37-20-26-40(27-21-37)52-33-9-6-3/h18-31,35H,4-17,32-34H2,1-3H3/b48-47+.
What are the key properties of [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate?
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate has a molecular weight of 750.98 g/mol, XLogP of 13.20, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 102521128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).