(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione

C21H21NO5 — CID 108648528

IUPAC(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1cccc(O)c1
InChIInChI=1S/C21H21NO5/c1-3-10-22-18(13-6-4-8-15(23)11-13)17(20(25)21(22)26)19(24)14-7-5-9-16(12-14)27-2/h4-9,11-12,18,23-24H,3,10H2,1-2H3/b19-17-
InChIKeyHFXPIITXFPDQJM-ZPHPHTNESA-N
MW367.40 g/mol
LogP3.23
Rot. Bonds5

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108648528) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108648528
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1cccc(O)c1
InChIInChI=1S/C21H21NO5/c1-3-10-22-18(13-6-4-8-15(23)11-13)17(20(25)21(22)26)19(24)14-7-5-9-16(12-14)27-2/h4-9,11-12,18,23-24H,3,10H2,1-2H3/b19-17-
InChIKeyHFXPIITXFPDQJM-ZPHPHTNESA-N
XLogP3.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664490
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643414
5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631617
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170097
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703445
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169888
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613580
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613831
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664411

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108648528) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1cccc(O)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is HFXPIITXFPDQJM-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-10-22-18(13-6-4-8-15(23)11-13)17(20(25)21(22)26)19(24)14-7-5-9-16(12-14)27-2/h4-9,11-12,18,23-24H,3,10H2,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 367.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108648528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).