3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol

C21H19NO4 — CID 71764829

IUPAC3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(NCc3cccc(O)c3O)cc2)c1
InChIInChI=1S/C21H19NO4/c23-18-10-15(11-19(24)12-18)5-4-14-6-8-17(9-7-14)22-13-16-2-1-3-20(25)21(16)26/h1-12,22-26H,13H2/b5-4+
InChIKeyDIXXIOPKPJGRTI-SNAWJCMRSA-N
MW349.39 g/mol
LogP4.29
Rot. Bonds5

About 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol

3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol (PubChem CID 71764829) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol
PubChem CID71764829
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(NCc3cccc(O)c3O)cc2)c1
InChIInChI=1S/C21H19NO4/c23-18-10-15(11-19(24)12-18)5-4-14-6-8-17(9-7-14)22-13-16-2-1-3-20(25)21(16)26/h1-12,22-26H,13H2/b5-4+
InChIKeyDIXXIOPKPJGRTI-SNAWJCMRSA-N
XLogP4.29
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol (CID 71764829) is 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol is Oc1cc(O)cc(/C=C/c2ccc(NCc3cccc(O)c3O)cc2)c1.
What is the InChIKey of 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol?
The InChIKey is DIXXIOPKPJGRTI-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H19NO4/c23-18-10-15(11-19(24)12-18)5-4-14-6-8-17(9-7-14)22-13-16-2-1-3-20(25)21(16)26/h1-12,22-26H,13H2/b5-4+.
What are the key properties of 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol?
3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol has a molecular weight of 349.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 71764829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).