(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C24H26ClNO7 — CID 108580746

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2CCOC)ccc1OC
InChIInChI=1S/C24H26ClNO7/c1-5-33-19-12-14(6-9-18(19)32-4)21-20(23(28)24(29)26(21)10-11-30-2)22(27)16-13-15(31-3)7-8-17(16)25/h6-9,12-13,21,27H,5,10-11H2,1-4H3/b22-20+
InChIKeyQRUAPURUFLIVLJ-LSDHQDQOSA-N
MW475.93 g/mol
LogP3.82
Rot. Bonds9

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580746) has the molecular formula C24H26ClNO7 and a molecular weight of 475.93 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108580746
Molecular FormulaC24H26ClNO7
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2CCOC)ccc1OC
InChIInChI=1S/C24H26ClNO7/c1-5-33-19-12-14(6-9-18(19)32-4)21-20(23(28)24(29)26(21)10-11-30-2)22(27)16-13-15(31-3)7-8-17(16)25/h6-9,12-13,21,27H,5,10-11H2,1-4H3/b22-20+
InChIKeyQRUAPURUFLIVLJ-LSDHQDQOSA-N
XLogP3.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.82
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)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580712
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580691
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580711
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641103
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612060
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643675
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704235
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108704976
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580744
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5187723
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108696958
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716558

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580746) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2CCOC)ccc1OC.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is QRUAPURUFLIVLJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26ClNO7/c1-5-33-19-12-14(6-9-18(19)32-4)21-20(23(28)24(29)26(21)10-11-30-2)22(27)16-13-15(31-3)7-8-17(16)25/h6-9,12-13,21,27H,5,10-11H2,1-4H3/b22-20+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 475.93 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).