[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate

C39H44N2O6 — CID 101111452

IUPAC[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)c(OC(=O)c3ccc(OCCCCCC)cc3)c2)cc1
InChIInChI=1S/C39H44N2O6/c1-4-6-8-10-26-44-33-20-14-30(15-21-33)38(42)46-35-24-25-36(41-40-32-18-12-29(3)13-19-32)37(28-35)47-39(43)31-16-22-34(23-17-31)45-27-11-9-7-5-2/h12-25,28H,4-11,26-27H2,1-3H3/b41-40+
InChIKeyWZYKUYADGRMEOQ-CDJCAARLSA-N
MW636.79 g/mol
LogP10.77
Rot. Bonds18

About [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate

[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate (PubChem CID 101111452) has the molecular formula C39H44N2O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
PubChem CID101111452
Molecular FormulaC39H44N2O6
Molecular Weight636.79 g/mol
Exact Mass636.32
IUPAC Name[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)c(OC(=O)c3ccc(OCCCCCC)cc3)c2)cc1
InChIInChI=1S/C39H44N2O6/c1-4-6-8-10-26-44-33-20-14-30(15-21-33)38(42)46-35-24-25-36(41-40-32-18-12-29(3)13-19-32)37(28-35)47-39(43)31-16-22-34(23-17-31)45-27-11-9-7-5-2/h12-25,28H,4-11,26-27H2,1-3H3/b41-40+
InChIKeyWZYKUYADGRMEOQ-CDJCAARLSA-N
XLogP10.77
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate with MolForge

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Related Compounds

[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[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
[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-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[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

Frequently Asked Questions

What is the IUPAC name of [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate?
The IUPAC name of [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate (CID 101111452) is [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)c(OC(=O)c3ccc(OCCCCCC)cc3)c2)cc1.
What is the InChIKey of [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate?
The InChIKey is WZYKUYADGRMEOQ-CDJCAARLSA-N. The full InChI is InChI=1S/C39H44N2O6/c1-4-6-8-10-26-44-33-20-14-30(15-21-33)38(42)46-35-24-25-36(41-40-32-18-12-29(3)13-19-32)37(28-35)47-39(43)31-16-22-34(23-17-31)45-27-11-9-7-5-2/h12-25,28H,4-11,26-27H2,1-3H3/b41-40+.
What are the key properties of [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate?
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate has a molecular weight of 636.79 g/mol, XLogP of 10.77, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 101111452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).