3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate

C26H24N2O5 — CID 175113494

IUPAC3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C26H24N2O5/c1-2-7-23(30)33-17-6-8-18-11-13-20(14-12-18)27-28-24-22(29)16-15-21(26(24)32)25(31)19-9-4-3-5-10-19/h2-5,7,9-16,29,32H,6,8,17H2,1H3/b7-2?,28-27+
InChIKeyHDTGQULHJPSUNI-OBBOAISLSA-N
MW444.49 g/mol
LogP5.80
Rot. Bonds9

About 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate

3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate (PubChem CID 175113494) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
PubChem CID175113494
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)cc1
InChIInChI=1S/C26H24N2O5/c1-2-7-23(30)33-17-6-8-18-11-13-20(14-12-18)27-28-24-22(29)16-15-21(26(24)32)25(31)19-9-4-3-5-10-19/h2-5,7,9-16,29,32H,6,8,17H2,1H3/b7-2?,28-27+
InChIKeyHDTGQULHJPSUNI-OBBOAISLSA-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-[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
CID 174812790
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-phenylethyl (E)-but-2-enoate
CID 5354304
[2-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-5-methylphenyl]methyl prop-2-enoate
CID 141455346
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl prop-2-enoate
CID 137132941
3-[methyl(diphenyl)silyl]propyl but-2-enoate
CID 69118200
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
The IUPAC name of 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate (CID 175113494) is 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate.
What is the SMILES notation for 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
The canonical SMILES for 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate is CC=CC(=O)OCCCc1ccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)cc1.
What is the InChIKey of 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
The InChIKey is HDTGQULHJPSUNI-OBBOAISLSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-2-7-23(30)33-17-6-8-18-11-13-20(14-12-18)27-28-24-22(29)16-15-21(26(24)32)25(31)19-9-4-3-5-10-19/h2-5,7,9-16,29,32H,6,8,17H2,1H3/b7-2?,28-27+.
What are the key properties of 3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate?
3-[4-[(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-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate is sourced from PubChem (CID 175113494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).