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

C28H27NO6 — CID 108584307

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C28H27NO6/c1-5-35-21-12-10-20(11-13-21)29-25(18-8-6-7-17(2)15-18)24(27(31)28(29)32)26(30)19-9-14-22(33-3)23(16-19)34-4/h6-16,25,30H,5H2,1-4H3/b26-24-
InChIKeyADFVEGAUZXEVOZ-LCUIJRPUSA-N
MW473.53 g/mol
LogP5.04
Rot. Bonds7

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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584307) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108584307
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C28H27NO6/c1-5-35-21-12-10-20(11-13-21)29-25(18-8-6-7-17(2)15-18)24(27(31)28(29)32)26(30)19-9-14-22(33-3)23(16-19)34-4/h6-16,25,30H,5H2,1-4H3/b26-24-
InChIKeyADFVEGAUZXEVOZ-LCUIJRPUSA-N
XLogP5.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
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)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584285
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675916
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108670439
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701207
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701181
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584297
ethyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699236
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108670037
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675376
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618647

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584307) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2cccc(C)c2)cc1.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ADFVEGAUZXEVOZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO6/c1-5-35-21-12-10-20(11-13-21)29-25(18-8-6-7-17(2)15-18)24(27(31)28(29)32)26(30)19-9-14-22(33-3)23(16-19)34-4/h6-16,25,30H,5H2,1-4H3/b26-24-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).