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

C24H27NO5 — CID 52937509

IUPAC(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H27NO5/c1-14(2)16-5-7-17(8-6-16)21-20(23(28)24(29)25(21)13-15(3)26)22(27)18-9-11-19(30-4)12-10-18/h5-12,14-15,21,26-27H,13H2,1-4H3/b22-20+
InChIKeyLCBSZWIXLAYPHM-LSDHQDQOSA-N
MW409.48 g/mol
LogP3.62
Rot. Bonds6

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

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 52937509) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID52937509
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H27NO5/c1-14(2)16-5-7-17(8-6-16)21-20(23(28)24(29)25(21)13-15(3)26)22(27)18-9-11-19(30-4)12-10-18/h5-12,14-15,21,26-27H,13H2,1-4H3/b22-20+
InChIKeyLCBSZWIXLAYPHM-LSDHQDQOSA-N
XLogP3.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 52937509) is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LCBSZWIXLAYPHM-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H27NO5/c1-14(2)16-5-7-17(8-6-16)21-20(23(28)24(29)25(21)13-15(3)26)22(27)18-9-11-19(30-4)12-10-18/h5-12,14-15,21,26-27H,13H2,1-4H3/b22-20+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 409.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).