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

C29H29NO6 — CID 108675376

IUPAC(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C29H29NO6/c1-5-35-22-12-8-10-20(16-22)27(31)25-26(19-13-14-23(36-6-2)24(17-19)34-4)30(29(33)28(25)32)21-11-7-9-18(3)15-21/h7-17,26,31H,5-6H2,1-4H3/b27-25-
InChIKeyADSCGNJFLLPGSA-RFBIWTDZSA-N
MW487.55 g/mol
LogP5.43
Rot. Bonds8

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

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108675376) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108675376
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C29H29NO6/c1-5-35-22-12-8-10-20(16-22)27(31)25-26(19-13-14-23(36-6-2)24(17-19)34-4)30(29(33)28(25)32)21-11-7-9-18(3)15-21/h7-17,26,31H,5-6H2,1-4H3/b27-25-
InChIKeyADSCGNJFLLPGSA-RFBIWTDZSA-N
XLogP5.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.43
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)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668279
(4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108700494
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675411
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668297
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700533
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715420
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108700518
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675362
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584307
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703880
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704630
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577153

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108675376) is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)c(OC)c2)c1.
What is the InChIKey of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ADSCGNJFLLPGSA-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO6/c1-5-35-22-12-8-10-20(16-22)27(31)25-26(19-13-14-23(36-6-2)24(17-19)34-4)30(29(33)28(25)32)21-11-7-9-18(3)15-21/h7-17,26,31H,5-6H2,1-4H3/b27-25-.
What are the key properties of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108675376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).