(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H27NO7 — CID 108715420

IUPAC(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC)c3)C2c2ccc(O)c(OCC)c2)c1
InChIInChI=1S/C28H27NO7/c1-4-35-21-11-7-9-19(16-21)29-25(17-12-13-22(30)23(15-17)36-5-2)24(27(32)28(29)33)26(31)18-8-6-10-20(14-18)34-3/h6-16,25,30-31H,4-5H2,1-3H3/b26-24-
InChIKeyDEHLLELTPXUNJM-LCUIJRPUSA-N
MW489.52 g/mol
LogP4.82
Rot. Bonds8

About (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108715420) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108715420
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC)c3)C2c2ccc(O)c(OCC)c2)c1
InChIInChI=1S/C28H27NO7/c1-4-35-21-11-7-9-19(16-21)29-25(17-12-13-22(30)23(15-17)36-5-2)24(27(32)28(29)33)26(31)18-8-6-10-20(14-18)34-3/h6-16,25,30-31H,4-5H2,1-3H3/b26-24-
InChIKeyDEHLLELTPXUNJM-LCUIJRPUSA-N
XLogP4.82
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108700494
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108715398
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675376
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668279
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108594933
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703880
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671202
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6275685
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577762
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577153
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604870

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108715420) is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC)c3)C2c2ccc(O)c(OCC)c2)c1.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DEHLLELTPXUNJM-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO7/c1-4-35-21-11-7-9-19(16-21)29-25(17-12-13-22(30)23(15-17)36-5-2)24(27(32)28(29)33)26(31)18-8-6-10-20(14-18)34-3/h6-16,25,30-31H,4-5H2,1-3H3/b26-24-.
What are the key properties of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 489.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).