3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate

C26H24N2O5 — CID 174812790

IUPAC3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccccc1/N=N/c1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C26H24N2O5/c1-2-9-23(30)33-17-8-13-18-10-6-7-14-21(18)27-28-24-22(29)16-15-20(26(24)32)25(31)19-11-4-3-5-12-19/h2-7,9-12,14-16,29,32H,8,13,17H2,1H3/b9-2?,28-27+
InChIKeyUAAUJHOIDQLGKS-XGAIRPRSSA-N
MW444.49 g/mol
LogP5.80
Rot. Bonds9

About 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate

3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate (PubChem CID 174812790) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
PubChem CID174812790
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccccc1/N=N/c1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C26H24N2O5/c1-2-9-23(30)33-17-8-13-18-10-6-7-14-21(18)27-28-24-22(29)16-15-20(26(24)32)25(31)19-11-4-3-5-12-19/h2-7,9-12,14-16,29,32H,8,13,17H2,1H3/b9-2?,28-27+
InChIKeyUAAUJHOIDQLGKS-XGAIRPRSSA-N
XLogP5.80
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
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

3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
CID 175113494
3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate
CID 141455343
2-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]ethyl prop-2-enoate
CID 141455331
[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate
CID 141455346
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70541463
2-phenylethyl (E)-but-2-enoate
CID 5354304
3-[methyl(diphenyl)silyl]propyl but-2-enoate
CID 69118200
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate
CID 69032826

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
The IUPAC name of 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate (CID 174812790) is 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate.
What is the SMILES notation for 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
The canonical SMILES for 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate is CC=CC(=O)OCCCc1ccccc1/N=N/c1c(O)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
The InChIKey is UAAUJHOIDQLGKS-XGAIRPRSSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-2-9-23(30)33-17-8-13-18-10-6-7-14-21(18)27-28-24-22(29)16-15-20(26(24)32)25(31)19-11-4-3-5-12-19/h2-7,9-12,14-16,29,32H,8,13,17H2,1H3/b9-2?,28-27+.
What are the key properties of 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate has a molecular weight of 444.49 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate is sourced from PubChem (CID 174812790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).