[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate

C22H22N2O4 — CID 102097243

IUPAC[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/N=N/c2ccc(OC(=O)C=C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H22N2O4/c1-6-20(25)27-17-11-8-15(9-12-17)23-24-16-10-13-19(28-21(26)7-2)18(14-16)22(3,4)5/h6-14H,1-2H2,3-5H3/b24-23+
InChIKeyZBMRRPPFYPQWDM-WCWDXBQESA-N
MW378.43 g/mol
LogP5.58
Rot. Bonds6

About [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate

[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate (PubChem CID 102097243) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
PubChem CID102097243
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/N=N/c2ccc(OC(=O)C=C)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H22N2O4/c1-6-20(25)27-17-11-8-15(9-12-17)23-24-16-10-13-19(28-21(26)7-2)18(14-16)22(3,4)5/h6-14H,1-2H2,3-5H3/b24-23+
InChIKeyZBMRRPPFYPQWDM-WCWDXBQESA-N
XLogP5.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]phenyl] prop-2-enoate
CID 138481562
[2,6-dimethyl-4-[(4-methylphenyl)diazenyl]phenyl] prop-2-enoate
CID 90778654
[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate
CID 91424074
[4-[(3,4-dimethylphenyl)diazenyl]phenoxy]methyl prop-2-enoate
CID 166995939
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate
CID 164800249
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
CID 58391865
(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate
CID 66588423
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
(2,5-diethoxyphenyl) prop-2-enoate
CID 174805229

Frequently Asked Questions

What is the IUPAC name of [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate (CID 102097243) is [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(/N=N/c2ccc(OC(=O)C=C)c(C(C)(C)C)c2)cc1.
What is the InChIKey of [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate?
The InChIKey is ZBMRRPPFYPQWDM-WCWDXBQESA-N. The full InChI is InChI=1S/C22H22N2O4/c1-6-20(25)27-17-11-8-15(9-12-17)23-24-16-10-13-19(28-21(26)7-2)18(14-16)22(3,4)5/h6-14H,1-2H2,3-5H3/b24-23+.
What are the key properties of [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate?
[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 102097243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).