(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C28H27NO5 — CID 108683123

IUPAC(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27NO5/c1-5-18-8-12-19(13-9-18)25-24(26(30)20-10-6-17(2)7-11-20)27(31)28(32)29(25)21-14-15-22(33-3)23(16-21)34-4/h6-16,25,30H,5H2,1-4H3/b26-24+
InChIKeyKVLFEWTYZPZZMV-SHHOIMCASA-N
MW457.53 g/mol
LogP5.20
Rot. Bonds6

About (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683123) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108683123
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27NO5/c1-5-18-8-12-19(13-9-18)25-24(26(30)20-10-6-17(2)7-11-20)27(31)28(32)29(25)21-14-15-22(33-3)23(16-21)34-4/h6-16,25,30H,5H2,1-4H3/b26-24+
InChIKeyKVLFEWTYZPZZMV-SHHOIMCASA-N
XLogP5.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683098
(4E)-1-(3,5-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682846
(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683102
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683082
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683104
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668970
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581061
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702069
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682775

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108683123) is (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KVLFEWTYZPZZMV-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO5/c1-5-18-8-12-19(13-9-18)25-24(26(30)20-10-6-17(2)7-11-20)27(31)28(32)29(25)21-14-15-22(33-3)23(16-21)34-4/h6-16,25,30H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).