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

C20H17NO5 — CID 53369154

IUPAC(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2\CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)ccc1O
InChIInChI=1S/C20H17NO5/c1-12(22)14-4-6-16(7-5-14)21-19(24)11-15(20(21)25)9-13-3-8-17(23)18(10-13)26-2/h3-10,23H,11H2,1-2H3/b15-9+
InChIKeyBYACBKRAZMAZCS-OQLLNIDSSA-N
MW351.36 g/mol
LogP2.95
Rot. Bonds4

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

(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 53369154) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID53369154
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2\CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)ccc1O
InChIInChI=1S/C20H17NO5/c1-12(22)14-4-6-16(7-5-14)21-19(24)11-15(20(21)25)9-13-3-8-17(23)18(10-13)26-2/h3-10,23H,11H2,1-2H3/b15-9+
InChIKeyBYACBKRAZMAZCS-OQLLNIDSSA-N
XLogP2.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 71963664
(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 53368559
1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione
CID 4971148
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
N-[4-[(3E)-3-[(3-hydroxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 56763085
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2769892
4-ethenyl-2-methoxyphenol;1-phenylethanone
CID 174742871
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 53369154) is (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cc(/C=C2\CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)ccc1O.
What is the InChIKey of (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is BYACBKRAZMAZCS-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12(22)14-4-6-16(7-5-14)21-19(24)11-15(20(21)25)9-13-3-8-17(23)18(10-13)26-2/h3-10,23H,11H2,1-2H3/b15-9+.
What are the key properties of (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione?
(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 351.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 53369154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).