(2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol

C21H18N2O4 — CID 171356648

IUPAC(2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol
SMILESOc1ccc([C@@H]2C/C(=N\Nc3ccccc3)c3c(O)cc(O)cc3O2)cc1
InChIInChI=1S/C21H18N2O4/c24-15-8-6-13(7-9-15)19-12-17(23-22-14-4-2-1-3-5-14)21-18(26)10-16(25)11-20(21)27-19/h1-11,19,22,24-26H,12H2/b23-17+/t19-/m0/s1
InChIKeyJSXDKHOUGRXYDU-SNAUHIFDSA-N
MW362.39 g/mol
LogP4.14
Rot. Bonds3

About (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol

(2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol (PubChem CID 171356648) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol.

Molecular Properties

Compound Name(2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol
PubChem CID171356648
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol
SMILESOc1ccc([C@@H]2C/C(=N\Nc3ccccc3)c3c(O)cc(O)cc3O2)cc1
InChIInChI=1S/C21H18N2O4/c24-15-8-6-13(7-9-15)19-12-17(23-22-14-4-2-1-3-5-14)21-18(26)10-16(25)11-20(21)27-19/h1-11,19,22,24-26H,12H2/b23-17+/t19-/m0/s1
InChIKeyJSXDKHOUGRXYDU-SNAUHIFDSA-N
XLogP4.14
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol?
The IUPAC name of (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol (CID 171356648) is (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol.
What is the SMILES notation for (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol?
The canonical SMILES for (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol is Oc1ccc([C@@H]2C/C(=N\Nc3ccccc3)c3c(O)cc(O)cc3O2)cc1.
What is the InChIKey of (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol?
The InChIKey is JSXDKHOUGRXYDU-SNAUHIFDSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-15-8-6-13(7-9-15)19-12-17(23-22-14-4-2-1-3-5-14)21-18(26)10-16(25)11-20(21)27-19/h1-11,19,22,24-26H,12H2/b23-17+/t19-/m0/s1.
What are the key properties of (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol?
(2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol has a molecular weight of 362.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-2-(4-hydroxyphenyl)-4-(phenylhydrazinylidene)-2,3-dihydrochromene-5,7-diol is sourced from PubChem (CID 171356648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).