3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C22H25N3O4 — CID 100943241

IUPAC3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESC=C(C)C(=O)OCCCOC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O4/c1-16(2)21(26)28-14-5-15-29-22(27)17-6-8-18(9-7-17)23-24-19-10-12-20(13-11-19)25(3)4/h6-13H,1,5,14-15H2,2-4H3/b24-23+
InChIKeyDIOXLXARYFUCRK-WCWDXBQESA-N
MW395.46 g/mol
LogP4.83
Rot. Bonds9

About 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate

3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 100943241) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID100943241
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESC=C(C)C(=O)OCCCOC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O4/c1-16(2)21(26)28-14-5-15-29-22(27)17-6-8-18(9-7-17)23-24-19-10-12-20(13-11-19)25(3)4/h6-13H,1,5,14-15H2,2-4H3/b24-23+
InChIKeyDIOXLXARYFUCRK-WCWDXBQESA-N
XLogP4.83
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate
CID 167289924
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
CID 102146662
hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate
CID 59331128
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl]diazenyl]benzoate
CID 102039572

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 100943241) is 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate is C=C(C)C(=O)OCCCOC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is DIOXLXARYFUCRK-WCWDXBQESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16(2)21(26)28-14-5-15-29-22(27)17-6-8-18(9-7-17)23-24-19-10-12-20(13-11-19)25(3)4/h6-13H,1,5,14-15H2,2-4H3/b24-23+.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 395.46 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 100943241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).