pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate

C28H36N2O5 — CID 102100257

IUPACpentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(C(=O)OCCCCC)cc2)cc1
InChIInChI=1S/C28H36N2O5/c1-4-5-8-20-35-28(32)23-11-13-24(14-12-23)29-30-25-15-17-26(18-16-25)33-19-9-6-7-10-21-34-27(31)22(2)3/h11-18H,2,4-10,19-21H2,1,3H3/b30-29+
InChIKeyYBMHBLZOXGODCF-QVIHXGFCSA-N
MW480.61 g/mol
LogP7.51
Rot. Bonds16

About pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate

pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate (PubChem CID 102100257) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namepentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
PubChem CID102100257
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namepentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(C(=O)OCCCCC)cc2)cc1
InChIInChI=1S/C28H36N2O5/c1-4-5-8-20-35-28(32)23-11-13-24(14-12-23)29-30-25-15-17-26(18-16-25)33-19-9-6-7-10-21-34-27(31)22(2)3/h11-18H,2,4-10,19-21H2,1,3H3/b30-29+
InChIKeyYBMHBLZOXGODCF-QVIHXGFCSA-N
XLogP7.51
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
CID 102039572
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate?
The IUPAC name of pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate (CID 102100257) is pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate.
What is the SMILES notation for pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate?
The canonical SMILES for pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(C(=O)OCCCCC)cc2)cc1.
What is the InChIKey of pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate?
The InChIKey is YBMHBLZOXGODCF-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-4-5-8-20-35-28(32)23-11-13-24(14-12-23)29-30-25-15-17-26(18-16-25)33-19-9-6-7-10-21-34-27(31)22(2)3/h11-18H,2,4-10,19-21H2,1,3H3/b30-29+.
What are the key properties of pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate?
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate has a molecular weight of 480.61 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate is sourced from PubChem (CID 102100257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).