3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol

C28H22N2O4 — CID 137232949

IUPAC3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol
SMILESOc1c(/C=C/c2ccccc2)ccc(/N=N/c2ccc(/C=C/c3ccccc3)c(O)c2O)c1O
InChIInChI=1S/C28H22N2O4/c31-25-21(13-11-19-7-3-1-4-8-19)15-17-23(27(25)33)29-30-24-18-16-22(26(32)28(24)34)14-12-20-9-5-2-6-10-20/h1-18,31-34H/b13-11+,14-12+,30-29+
InChIKeyLCQZWPFKQYBHNN-YOCVILHDSA-N
MW450.49 g/mol
LogP7.27
Rot. Bonds6

About 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol

3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol (PubChem CID 137232949) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol
PubChem CID137232949
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol
SMILESOc1c(/C=C/c2ccccc2)ccc(/N=N/c2ccc(/C=C/c3ccccc3)c(O)c2O)c1O
InChIInChI=1S/C28H22N2O4/c31-25-21(13-11-19-7-3-1-4-8-19)15-17-23(27(25)33)29-30-24-18-16-22(26(32)28(24)34)14-12-20-9-5-2-6-10-20/h1-18,31-34H/b13-11+,14-12+,30-29+
InChIKeyLCQZWPFKQYBHNN-YOCVILHDSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol?
The IUPAC name of 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol (CID 137232949) is 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol?
The canonical SMILES for 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol is Oc1c(/C=C/c2ccccc2)ccc(/N=N/c2ccc(/C=C/c3ccccc3)c(O)c2O)c1O.
What is the InChIKey of 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol?
The InChIKey is LCQZWPFKQYBHNN-YOCVILHDSA-N. The full InChI is InChI=1S/C28H22N2O4/c31-25-21(13-11-19-7-3-1-4-8-19)15-17-23(27(25)33)29-30-24-18-16-22(26(32)28(24)34)14-12-20-9-5-2-6-10-20/h1-18,31-34H/b13-11+,14-12+,30-29+.
What are the key properties of 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol?
3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]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 3-[[2,3-dihydroxy-4-[(E)-2-phenylethenyl]phenyl]diazenyl]-6-[(E)-2-phenylethenyl]benzene-1,2-diol is sourced from PubChem (CID 137232949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).