(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C28H27NO6 — CID 108578942

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H27NO6/c1-5-17-10-12-18(13-11-17)29-25(20-8-6-7-9-22(20)34-3)24(27(31)28(29)32)26(30)21-16-19(33-2)14-15-23(21)35-4/h6-16,25,30H,5H2,1-4H3/b26-24+
InChIKeyZLZQPXNXRJCRPI-SHHOIMCASA-N
MW473.53 g/mol
LogP4.90
Rot. Bonds7

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578942) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108578942
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H27NO6/c1-5-17-10-12-18(13-11-17)29-25(20-8-6-7-9-22(20)34-3)24(27(31)28(29)32)26(30)21-16-19(33-2)14-15-23(21)35-4/h6-16,25,30H,5H2,1-4H3/b26-24+
InChIKeyZLZQPXNXRJCRPI-SHHOIMCASA-N
XLogP4.90
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.90
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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579377
(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683098
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683272
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683359
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606613
(4E)-1-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578989
2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667681
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686484
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577340
2-[4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 45457052

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578942) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZLZQPXNXRJCRPI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO6/c1-5-17-10-12-18(13-11-17)29-25(20-8-6-7-9-22(20)34-3)24(27(31)28(29)32)26(30)21-16-19(33-2)14-15-23(21)35-4/h6-16,25,30H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).