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

C26H31NO7 — CID 108595903

IUPAC(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(OCC)c(OC)c2)cc1C
InChIInChI=1S/C26H31NO7/c1-6-33-19-10-9-18(14-16(19)3)24(28)22-23(27(12-13-31-4)26(30)25(22)29)17-8-11-20(34-7-2)21(15-17)32-5/h8-11,14-15,23,28H,6-7,12-13H2,1-5H3/b24-22-
InChIKeyWMACLQMZQUSZJK-GYHWCHFESA-N
MW469.53 g/mol
LogP3.87
Rot. Bonds10

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

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108595903) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108595903
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(OCC)c(OC)c2)cc1C
InChIInChI=1S/C26H31NO7/c1-6-33-19-10-9-18(14-16(19)3)24(28)22-23(27(12-13-31-4)26(30)25(22)29)17-8-11-20(34-7-2)21(15-17)32-5/h8-11,14-15,23,28H,6-7,12-13H2,1-5H3/b24-22-
InChIKeyWMACLQMZQUSZJK-GYHWCHFESA-N
XLogP3.87
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.87
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

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595905
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3148653
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7395113
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580109
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6108904
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3280238
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98348439
(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108665100
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108663916
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928094
4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98376257

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108595903) is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(OCC)c(OC)c2)cc1C.
What is the InChIKey of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is WMACLQMZQUSZJK-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO7/c1-6-33-19-10-9-18(14-16(19)3)24(28)22-23(27(12-13-31-4)26(30)25(22)29)17-8-11-20(34-7-2)21(15-17)32-5/h8-11,14-15,23,28H,6-7,12-13H2,1-5H3/b24-22-.
What are the key properties of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 469.53 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).