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

C28H27ClN2O7 — CID 108702405

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C28H27ClN2O7/c1-5-38-18-9-10-20(29)19(14-18)25(32)23-24(16-12-21(35-2)27(37-4)22(13-16)36-3)31(28(34)26(23)33)15-17-8-6-7-11-30-17/h6-14,24,32H,5,15H2,1-4H3/b25-23+
InChIKeySCBRFRSXOUTTFX-WJTDDFOZSA-N
MW538.98 g/mol
LogP4.78
Rot. Bonds9

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702405) has the molecular formula C28H27ClN2O7 and a molecular weight of 538.98 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702405
Molecular FormulaC28H27ClN2O7
Molecular Weight538.98 g/mol
Exact Mass538.15
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C28H27ClN2O7/c1-5-38-18-9-10-20(29)19(14-18)25(32)23-24(16-12-21(35-2)27(37-4)22(13-16)36-3)31(28(34)26(23)33)15-17-8-6-7-11-30-17/h6-14,24,32H,5,15H2,1-4H3/b25-23+
InChIKeySCBRFRSXOUTTFX-WJTDDFOZSA-N
XLogP4.78
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.98
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702407
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702478
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647841
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651476
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693913
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576521
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639956
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701796
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702624
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695197
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579735
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576513

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702405) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SCBRFRSXOUTTFX-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H27ClN2O7/c1-5-38-18-9-10-20(29)19(14-18)25(32)23-24(16-12-21(35-2)27(37-4)22(13-16)36-3)31(28(34)26(23)33)15-17-8-6-7-11-30-17/h6-14,24,32H,5,15H2,1-4H3/b25-23+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.98 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).