(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C20H19NO6 — CID 1072278

IUPAC(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N[C@H]2c2ccccc2OC)cc1OC
InChIInChI=1S/C20H19NO6/c1-25-13-7-5-4-6-12(13)17-16(19(23)20(24)21-17)18(22)11-8-9-14(26-2)15(10-11)27-3/h4-10,17,22H,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyUCMCYZBECSXDGC-KRWDZBQOSA-N
MW369.37 g/mol
LogP2.42
Rot. Bonds5

About (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 1072278) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID1072278
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N[C@H]2c2ccccc2OC)cc1OC
InChIInChI=1S/C20H19NO6/c1-25-13-7-5-4-6-12(13)17-16(19(23)20(24)21-17)18(22)11-8-9-14(26-2)15(10-11)27-3/h4-10,17,22H,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyUCMCYZBECSXDGC-KRWDZBQOSA-N
XLogP2.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.42
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5291186
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3155866
(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1072314
5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3155906
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5439370
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1089099
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 770307
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579125
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3832746
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579890

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 1072278) is (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N[C@H]2c2ccccc2OC)cc1OC.
What is the InChIKey of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UCMCYZBECSXDGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO6/c1-25-13-7-5-4-6-12(13)17-16(19(23)20(24)21-17)18(22)11-8-9-14(26-2)15(10-11)27-3/h4-10,17,22H,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 369.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1072278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).