2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate

C25H22N2O5 — CID 141455331

IUPAC2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)c1C
InChIInChI=1S/C25H22N2O5/c1-3-22(29)32-15-14-17-10-7-11-20(16(17)2)26-27-23-21(28)13-12-19(25(23)31)24(30)18-8-5-4-6-9-18/h3-13,28,31H,1,14-15H2,2H3/b27-26+
InChIKeyGUVXAGBYRAYOGO-CYYJNZCTSA-N
MW430.46 g/mol
LogP5.32
Rot. Bonds8

About 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate

2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate (PubChem CID 141455331) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate
PubChem CID141455331
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)c1C
InChIInChI=1S/C25H22N2O5/c1-3-22(29)32-15-14-17-10-7-11-20(16(17)2)26-27-23-21(28)13-12-19(25(23)31)24(30)18-8-5-4-6-9-18/h3-13,28,31H,1,14-15H2,2H3/b27-26+
InChIKeyGUVXAGBYRAYOGO-CYYJNZCTSA-N
XLogP5.32
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate
CID 141455343
[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate
CID 141455346
3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
CID 174812790
3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
CID 175113494
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl prop-2-enoate
CID 137132941
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 141252763
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate (CID 141455331) is 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)c1C.
What is the InChIKey of 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate?
The InChIKey is GUVXAGBYRAYOGO-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-22(29)32-15-14-17-10-7-11-20(16(17)2)26-27-23-21(28)13-12-19(25(23)31)24(30)18-8-5-4-6-9-18/h3-13,28,31H,1,14-15H2,2H3/b27-26+.
What are the key properties of 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate?
2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate has a molecular weight of 430.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate is sourced from PubChem (CID 141455331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).