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

C29H29NO6 — CID 108702069

IUPAC(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29NO6/c1-6-18-10-12-19(13-11-18)26(31)24-25(20-15-22(34-3)28(36-5)23(16-20)35-4)30(29(33)27(24)32)21-9-7-8-17(2)14-21/h7-16,25,31H,6H2,1-5H3/b26-24+
InChIKeyIBPIDAFLEFUSSM-SHHOIMCASA-N
MW487.55 g/mol
LogP5.21
Rot. Bonds7

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702069) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702069
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29NO6/c1-6-18-10-12-19(13-11-18)26(31)24-25(20-15-22(34-3)28(36-5)23(16-20)35-4)30(29(33)27(24)32)21-9-7-8-17(2)14-21/h7-16,25,31H,6H2,1-5H3/b26-24+
InChIKeyIBPIDAFLEFUSSM-SHHOIMCASA-N
XLogP5.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.21
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-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578862
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702080
(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669647
(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683123
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701920
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702064
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 1119647
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625560
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702069) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IBPIDAFLEFUSSM-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29NO6/c1-6-18-10-12-19(13-11-18)26(31)24-25(20-15-22(34-3)28(36-5)23(16-20)35-4)30(29(33)27(24)32)21-9-7-8-17(2)14-21/h7-16,25,31H,6H2,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).