methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate

C25H30N2O5 — CID 20615391

IUPACmethyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C25H30N2O5/c1-3-24(28)32-19-9-7-5-4-6-8-18-31-23-16-14-22(15-17-23)27-26-21-12-10-20(11-13-21)25(29)30-2/h3,10-17H,1,4-9,18-19H2,2H3/b27-26+
InChIKeyHHRHGMDYFOPKIA-CYYJNZCTSA-N
MW438.52 g/mol
LogP6.34
Rot. Bonds14

About methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate

methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate (PubChem CID 20615391) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
PubChem CID20615391
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C25H30N2O5/c1-3-24(28)32-19-9-7-5-4-6-8-18-31-23-16-14-22(15-17-23)27-26-21-12-10-20(11-13-21)25(29)30-2/h3,10-17H,1,4-9,18-19H2,2H3/b27-26+
InChIKeyHHRHGMDYFOPKIA-CYYJNZCTSA-N
XLogP6.34
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.34
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

methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-[4-[[4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]propyl prop-2-enoate
CID 122548317

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate (CID 20615391) is methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate is C=CC(=O)OCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
The InChIKey is HHRHGMDYFOPKIA-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-24(28)32-19-9-7-5-4-6-8-18-31-23-16-14-22(15-17-23)27-26-21-12-10-20(11-13-21)25(29)30-2/h3,10-17H,1,4-9,18-19H2,2H3/b27-26+.
What are the key properties of methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate?
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate has a molecular weight of 438.52 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 20615391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).