(2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol

C21H19N3O4 — CID 171353452

IUPAC(2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol
SMILESCn1cccc1/C=N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIInChI=1S/C21H19N3O4/c1-24-8-2-3-14(24)12-22-23-17-11-19(13-4-6-15(25)7-5-13)28-20-10-16(26)9-18(27)21(17)20/h2-10,12,19,25-27H,11H2,1H3/b22-12+,23-17+/t19-/m0/s1
InChIKeyXBAHJOZEYCXTSJ-AZXHVSRESA-N
MW377.40 g/mol
LogP3.49
Rot. Bonds3

About (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol

(2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol (PubChem CID 171353452) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol.

Molecular Properties

Compound Name(2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol
PubChem CID171353452
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol
SMILESCn1cccc1/C=N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIInChI=1S/C21H19N3O4/c1-24-8-2-3-14(24)12-22-23-17-11-19(13-4-6-15(25)7-5-13)28-20-10-16(26)9-18(27)21(17)20/h2-10,12,19,25-27H,11H2,1H3/b22-12+,23-17+/t19-/m0/s1
InChIKeyXBAHJOZEYCXTSJ-AZXHVSRESA-N
XLogP3.49
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'hzone_pyrrol(64)', '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-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol?
The IUPAC name of (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol (CID 171353452) is (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol.
What is the SMILES notation for (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol?
The canonical SMILES for (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol is Cn1cccc1/C=N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21.
What is the InChIKey of (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol?
The InChIKey is XBAHJOZEYCXTSJ-AZXHVSRESA-N. The full InChI is InChI=1S/C21H19N3O4/c1-24-8-2-3-14(24)12-22-23-17-11-19(13-4-6-15(25)7-5-13)28-20-10-16(26)9-18(27)21(17)20/h2-10,12,19,25-27H,11H2,1H3/b22-12+,23-17+/t19-/m0/s1.
What are the key properties of (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol?
(2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol has a molecular weight of 377.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-2-(4-hydroxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-2,3-dihydrochromene-5,7-diol is sourced from PubChem (CID 171353452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).