5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O6 — CID 2919085

IUPAC5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C27H26N2O6/c1-4-35-19-12-10-18(11-13-19)24(30)22-23(20-8-5-9-21(33-2)26(20)34-3)29(27(32)25(22)31)16-17-7-6-14-28-15-17/h5-15,23,30H,4,16H2,1-3H3
InChIKeyGIPZFWBVXAAYQI-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.12
Rot. Bonds8

About 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 2919085) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID2919085
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(OC)c2OC)cc1
InChIInChI=1S/C27H26N2O6/c1-4-35-19-12-10-18(11-13-19)24(30)22-23(20-8-5-9-21(33-2)26(20)34-3)29(27(32)25(22)31)16-17-7-6-14-28-15-17/h5-15,23,30H,4,16H2,1-3H3
InChIKeyGIPZFWBVXAAYQI-UHFFFAOYSA-N
XLogP4.12
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376390
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41058716
5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3803189
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40984496
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324255
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828404
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3146584
(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98325367
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827
5-(2-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3730430
(4E,5S)-5-(2-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98380796
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5293058

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 2919085) is 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(OC)c2OC)cc1.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is GIPZFWBVXAAYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-35-19-12-10-18(11-13-19)24(30)22-23(20-8-5-9-21(33-2)26(20)34-3)29(27(32)25(22)31)16-17-7-6-14-28-15-17/h5-15,23,30H,4,16H2,1-3H3.
What are the key properties of 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 474.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2919085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).