(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H28FNO5 — CID 108703964

IUPAC(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C)c(C)c2)ccc1OC
InChIInChI=1S/C29H28FNO5/c1-6-36-24-15-19(9-12-23(24)35-5)26-25(27(32)20-8-11-22(30)18(4)13-20)28(33)29(34)31(26)21-10-7-16(2)17(3)14-21/h7-15,26,32H,6H2,1-5H3/b27-25+
InChIKeyLPEHASGOPWYCGG-IMVLJIQESA-N
MW489.54 g/mol
LogP5.78
Rot. Bonds6

About (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108703964) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108703964
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C)c(C)c2)ccc1OC
InChIInChI=1S/C29H28FNO5/c1-6-36-24-15-19(9-12-23(24)35-5)26-25(27(32)20-8-11-22(30)18(4)13-20)28(33)29(34)31(26)21-10-7-16(2)17(3)14-21/h7-15,26,32H,6H2,1-5H3/b27-25+
InChIKeyLPEHASGOPWYCGG-IMVLJIQESA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.78
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)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703877
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703938
(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703641
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
(4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108716287
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668297
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704199
(4E)-1-(3,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703602
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
(4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108701155
(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675862
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715874

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108703964) is (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C)c(C)c2)ccc1OC.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is LPEHASGOPWYCGG-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28FNO5/c1-6-36-24-15-19(9-12-23(24)35-5)26-25(27(32)20-8-11-22(30)18(4)13-20)28(33)29(34)31(26)21-10-7-16(2)17(3)14-21/h7-15,26,32H,6H2,1-5H3/b27-25+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 489.54 g/mol, XLogP of 5.78, 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-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108703964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).