5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol

C21H18N2O5 — CID 71764830

IUPAC5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIInChI=1S/C21H18N2O5/c24-19-9-15(10-20(25)12-19)2-1-14-3-5-17(6-4-14)22-13-16-11-18(23(27)28)7-8-21(16)26/h1-12,22,24-26H,13H2/b2-1+
InChIKeyGVFXWVSCLHYYDC-OWOJBTEDSA-N
MW378.38 g/mol
LogP4.49
Rot. Bonds6

About 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol

5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol (PubChem CID 71764830) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol
PubChem CID71764830
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIInChI=1S/C21H18N2O5/c24-19-9-15(10-20(25)12-19)2-1-14-3-5-17(6-4-14)22-13-16-11-18(23(27)28)7-8-21(16)26/h1-12,22,24-26H,13H2/b2-1+
InChIKeyGVFXWVSCLHYYDC-OWOJBTEDSA-N
XLogP4.49
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-hydroxy-3-[(Z)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol
CID 11057529
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
CID 122179926
4-(Dimethylamino)-2-({methyl[2-(4-nitrophenyl)ethyl]amino}methyl)phenol
CID 9880546
4-Dimethylamino-2-{[2-(4-nitro-phenyl)-ethylamino]-methyl}-phenol
CID 11483880
2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol
CID 71764406
3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol
CID 71764829
5-[(E)-2-[4-[[5-(dimethylamino)-2-hydroxyphenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol
CID 71764831
2-(Anilinomethyl)-4-nitrophenol
CID 13082708
2-[[4-hydroxy-3-[(E)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol
CID 11024838
2-[(Cyclohexylamino)methyl]-4-nitrophenol
CID 264012
2-Hydroxy-N-(3-hydroxyphenyl)-5-nitrobenzylamine
CID 4246685
4-(dimethylamino)-2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]anilino]methyl]phenol
CID 71764228

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol (CID 71764830) is 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol is O=[N+]([O-])c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1.
What is the InChIKey of 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol?
The InChIKey is GVFXWVSCLHYYDC-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-19-9-15(10-20(25)12-19)2-1-14-3-5-17(6-4-14)22-13-16-11-18(23(27)28)7-8-21(16)26/h1-12,22,24-26H,13H2/b2-1+.
What are the key properties of 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol?
5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 378.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 71764830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).