(2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one

C20H15NO5 — CID 127053361

IUPAC(2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)C(c2ccc(O)c(O)c2)n2cccc21
InChIInChI=1S/C20H15NO5/c22-15-5-3-11(9-17(15)24)8-13-19(12-4-6-16(23)18(25)10-12)21-7-1-2-14(21)20(13)26/h1-10,19,22-25H/b13-8+
InChIKeyQRRWGDQOWXRNRP-MDWZMJQESA-N
MW349.34 g/mol
LogP3.18
Rot. Bonds2

About (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one

(2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one (PubChem CID 127053361) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one.

Molecular Properties

Compound Name(2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one
PubChem CID127053361
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name(2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)C(c2ccc(O)c(O)c2)n2cccc21
InChIInChI=1S/C20H15NO5/c22-15-5-3-11(9-17(15)24)8-13-19(12-4-6-16(23)18(25)10-12)21-7-1-2-14(21)20(13)26/h1-10,19,22-25H/b13-8+
InChIKeyQRRWGDQOWXRNRP-MDWZMJQESA-N
XLogP3.18
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one?
The IUPAC name of (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one (CID 127053361) is (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one.
What is the SMILES notation for (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one?
The canonical SMILES for (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one is O=C1/C(=C/c2ccc(O)c(O)c2)C(c2ccc(O)c(O)c2)n2cccc21.
What is the InChIKey of (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one?
The InChIKey is QRRWGDQOWXRNRP-MDWZMJQESA-N. The full InChI is InChI=1S/C20H15NO5/c22-15-5-3-11(9-17(15)24)8-13-19(12-4-6-16(23)18(25)10-12)21-7-1-2-14(21)20(13)26/h1-10,19,22-25H/b13-8+.
What are the key properties of (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one?
(2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one has a molecular weight of 349.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-pyrrolizin-1-one is sourced from PubChem (CID 127053361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).