(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

C19H17NO5 — CID 56763614

IUPAC(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)cc(O)c1O
InChIInChI=1S/C19H17NO5/c1-25-16-9-13(8-15(21)18(16)23)7-14-10-17(22)20(19(14)24)11-12-5-3-2-4-6-12/h2-9,21,23H,10-11H2,1H3/b14-7+
InChIKeyCKLSIXOSXKZFIB-VGOFMYFVSA-N
MW339.35 g/mol
LogP2.45
Rot. Bonds4

About (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 56763614) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID56763614
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)cc(O)c1O
InChIInChI=1S/C19H17NO5/c1-25-16-9-13(8-15(21)18(16)23)7-14-10-17(22)20(19(14)24)11-12-5-3-2-4-6-12/h2-9,21,23H,10-11H2,1H3/b14-7+
InChIKeyCKLSIXOSXKZFIB-VGOFMYFVSA-N
XLogP2.45
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 56763614) is (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)cc(O)c1O.
What is the InChIKey of (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is CKLSIXOSXKZFIB-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H17NO5/c1-25-16-9-13(8-15(21)18(16)23)7-14-10-17(22)20(19(14)24)11-12-5-3-2-4-6-12/h2-9,21,23H,10-11H2,1H3/b14-7+.
What are the key properties of (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 339.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 56763614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).