4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol

C28H22N2O4 — CID 136610654

IUPAC4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol
SMILESOc1ccc(C=Cc2ccc(/N=N/c3ccc(C=Cc4ccc(O)c(O)c4)cc3)cc2)cc1O
InChIInChI=1S/C28H22N2O4/c31-25-15-9-21(17-27(25)33)3-1-19-5-11-23(12-6-19)29-30-24-13-7-20(8-14-24)2-4-22-10-16-26(32)28(34)18-22/h1-18,31-34H/b3-1?,4-2?,30-29+
InChIKeyZPURRKRGNKGPML-TZVBJEDQSA-N
MW450.49 g/mol
LogP7.27
Rot. Bonds6

About 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol

4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol (PubChem CID 136610654) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol
PubChem CID136610654
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol
SMILESOc1ccc(C=Cc2ccc(/N=N/c3ccc(C=Cc4ccc(O)c(O)c4)cc3)cc2)cc1O
InChIInChI=1S/C28H22N2O4/c31-25-15-9-21(17-27(25)33)3-1-19-5-11-23(12-6-19)29-30-24-13-7-20(8-14-24)2-4-22-10-16-26(32)28(34)18-22/h1-18,31-34H/b3-1?,4-2?,30-29+
InChIKeyZPURRKRGNKGPML-TZVBJEDQSA-N
XLogP7.27
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008
4-(2-pyridin-4-ylethenyl)benzene-1,2-diol;hydrobromide
CID 173142705
4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-N'-hydroxybenzenecarboximidamide
CID 175302476
4-[2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54133293
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol
CID 102235179
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea
CID 57339937

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol (CID 136610654) is 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol is Oc1ccc(C=Cc2ccc(/N=N/c3ccc(C=Cc4ccc(O)c(O)c4)cc3)cc2)cc1O.
What is the InChIKey of 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol?
The InChIKey is ZPURRKRGNKGPML-TZVBJEDQSA-N. The full InChI is InChI=1S/C28H22N2O4/c31-25-15-9-21(17-27(25)33)3-1-19-5-11-23(12-6-19)29-30-24-13-7-20(8-14-24)2-4-22-10-16-26(32)28(34)18-22/h1-18,31-34H/b3-1?,4-2?,30-29+.
What are the key properties of 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol?
4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol has a molecular weight of 450.49 g/mol, XLogP of 7.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 136610654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).