(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione

C25H29NO6 — CID 108664881

IUPAC(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1cccc(OCCO)c1
InChIInChI=1S/C25H29NO6/c1-5-9-26-21(17-7-6-8-18(14-17)32-11-10-27)20(23(29)25(26)30)22(28)19-13-15(2)12-16(3)24(19)31-4/h6-8,12-14,21,27-28H,5,9-11H2,1-4H3/b22-20+
InChIKeyXPMQZRCKMIURGM-LSDHQDQOSA-N
MW439.51 g/mol
LogP3.51
Rot. Bonds8

About (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione

(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108664881) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108664881
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1cccc(OCCO)c1
InChIInChI=1S/C25H29NO6/c1-5-9-26-21(17-7-6-8-18(14-17)32-11-10-27)20(23(29)25(26)30)22(28)19-13-15(2)12-16(3)24(19)31-4/h6-8,12-14,21,27-28H,5,9-11H2,1-4H3/b22-20+
InChIKeyXPMQZRCKMIURGM-LSDHQDQOSA-N
XLogP3.51
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636148
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612819
(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664852
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666178
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664947
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664483
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595550
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694183
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664490
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664506

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108664881) is (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1cccc(OCCO)c1.
What is the InChIKey of (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is XPMQZRCKMIURGM-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-9-26-21(17-7-6-8-18(14-17)32-11-10-27)20(23(29)25(26)30)22(28)19-13-15(2)12-16(3)24(19)31-4/h6-8,12-14,21,27-28H,5,9-11H2,1-4H3/b22-20+.
What are the key properties of (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 439.51 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).