(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione

C23H25NO6 — CID 1071527

IUPAC(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1
InChIInChI=1S/C23H25NO6/c1-13-5-7-15(8-6-13)21(26)19-20(24(12-14(2)25)23(28)22(19)27)17-10-9-16(29-3)11-18(17)30-4/h5-11,14,20,25-26H,12H2,1-4H3/t14-,20+/m1/s1
InChIKeyQHHYKYLHWZGBED-VLIAUNLRSA-N
MW411.45 g/mol
LogP2.81
Rot. Bonds6

About (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione

(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione (PubChem CID 1071527) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
PubChem CID1071527
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1
InChIInChI=1S/C23H25NO6/c1-13-5-7-15(8-6-13)21(26)19-20(24(12-14(2)25)23(28)22(19)27)17-10-9-16(29-3)11-18(17)30-4/h5-11,14,20,25-26H,12H2,1-4H3/t14-,20+/m1/s1
InChIKeyQHHYKYLHWZGBED-VLIAUNLRSA-N
XLogP2.81
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.81
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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078379
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 5322378
(5R)-1-(2,2-dimethoxyethyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1092527
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1071579
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98323356
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1119716
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98378017
2-[(2R)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1046669
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98379507
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071517
(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6305167

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione (CID 1071527) is (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione is COc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1.
What is the InChIKey of (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione?
The InChIKey is QHHYKYLHWZGBED-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13-5-7-15(8-6-13)21(26)19-20(24(12-14(2)25)23(28)22(19)27)17-10-9-16(29-3)11-18(17)30-4/h5-11,14,20,25-26H,12H2,1-4H3/t14-,20+/m1/s1.
What are the key properties of (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione?
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione has a molecular weight of 411.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1071527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).