[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate

C62H72N6O12 — CID 102582532

IUPAC[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c(OCCCCOc3cc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)ccc3/N=N/c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C62H72N6O12/c1-3-5-7-9-11-13-15-17-41-75-53-33-21-47(22-34-53)61(69)79-55-37-39-57(65-63-49-25-29-51(30-26-49)67(71)72)59(45-55)77-43-19-20-44-78-60-46-56(38-40-58(60)66-64-50-27-31-52(32-28-50)68(73)74)80-62(70)48-23-35-54(36-24-48)76-42-18-16-14-12-10-8-6-4-2/h21-40,45-46H,3-20,41-44H2,1-2H3/b65-63+,66-64+
InChIKeyHVUMCHFZTZAOFY-QSPQIQFQSA-N
MW1093.29 g/mol
LogP18.05
Rot. Bonds37

About [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate

[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate (PubChem CID 102582532) has the molecular formula C62H72N6O12 and a molecular weight of 1093.29 g/mol. Its IUPAC name is [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
PubChem CID102582532
Molecular FormulaC62H72N6O12
Molecular Weight1093.29 g/mol
Exact Mass1092.52
IUPAC Name[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c(OCCCCOc3cc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)ccc3/N=N/c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C62H72N6O12/c1-3-5-7-9-11-13-15-17-41-75-53-33-21-47(22-34-53)61(69)79-55-37-39-57(65-63-49-25-29-51(30-26-49)67(71)72)59(45-55)77-43-19-20-44-78-60-46-56(38-40-58(60)66-64-50-27-31-52(32-28-50)68(73)74)80-62(70)48-23-35-54(36-24-48)76-42-18-16-14-12-10-8-6-4-2/h21-40,45-46H,3-20,41-44H2,1-2H3/b65-63+,66-64+
InChIKeyHVUMCHFZTZAOFY-QSPQIQFQSA-N
XLogP18.05
TPSA225.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.29
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate
CID 102345235
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate (CID 102582532) is [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c(OCCCCOc3cc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)ccc3/N=N/c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate?
The InChIKey is HVUMCHFZTZAOFY-QSPQIQFQSA-N. The full InChI is InChI=1S/C62H72N6O12/c1-3-5-7-9-11-13-15-17-41-75-53-33-21-47(22-34-53)61(69)79-55-37-39-57(65-63-49-25-29-51(30-26-49)67(71)72)59(45-55)77-43-19-20-44-78-60-46-56(38-40-58(60)66-64-50-27-31-52(32-28-50)68(73)74)80-62(70)48-23-35-54(36-24-48)76-42-18-16-14-12-10-8-6-4-2/h21-40,45-46H,3-20,41-44H2,1-2H3/b65-63+,66-64+.
What are the key properties of [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate?
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate has a molecular weight of 1093.29 g/mol, XLogP of 18.05, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102582532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).