[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate

C24H20N2O5 — CID 141455346

IUPAC[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)ccc1/N=N/c1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C24H20N2O5/c1-3-21(28)31-14-17-13-15(2)9-11-19(17)25-26-22-20(27)12-10-18(24(22)30)23(29)16-7-5-4-6-8-16/h3-13,27,30H,1,14H2,2H3/b26-25+
InChIKeyNDVIANMEQMLOGK-OCEACIFDSA-N
MW416.43 g/mol
LogP5.28
Rot. Bonds7

About [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate

[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate (PubChem CID 141455346) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate
PubChem CID141455346
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)ccc1/N=N/c1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C24H20N2O5/c1-3-21(28)31-14-17-13-15(2)9-11-19(17)25-26-22-20(27)12-10-18(24(22)30)23(29)16-7-5-4-6-8-16/h3-13,27,30H,1,14H2,2H3/b26-25+
InChIKeyNDVIANMEQMLOGK-OCEACIFDSA-N
XLogP5.28
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate?
The IUPAC name of [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate (CID 141455346) is [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate.
What is the SMILES notation for [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate?
The canonical SMILES for [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(C)ccc1/N=N/c1c(O)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate?
The InChIKey is NDVIANMEQMLOGK-OCEACIFDSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-3-21(28)31-14-17-13-15(2)9-11-19(17)25-26-22-20(27)12-10-18(24(22)30)23(29)16-7-5-4-6-8-16/h3-13,27,30H,1,14H2,2H3/b26-25+.
What are the key properties of [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate?
[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate is sourced from PubChem (CID 141455346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).