(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C32H35NO4 — CID 108719561

IUPAC(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H35NO4/c1-7-37-26-10-8-9-23(18-26)29(34)27-28(22-13-15-25(16-14-22)32(4,5)6)33(31(36)30(27)35)19-24-17-20(2)11-12-21(24)3/h8-18,28,34H,7,19H2,1-6H3/b29-27-
InChIKeyATZNGTMUQSOYOF-OHYPFYFLSA-N
MW497.64 g/mol
LogP6.62
Rot. Bonds6

About (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108719561) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108719561
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H35NO4/c1-7-37-26-10-8-9-23(18-26)29(34)27-28(22-13-15-25(16-14-22)32(4,5)6)33(31(36)30(27)35)19-24-17-20(2)11-12-21(24)3/h8-18,28,34H,7,19H2,1-6H3/b29-27-
InChIKeyATZNGTMUQSOYOF-OHYPFYFLSA-N
XLogP6.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108716779
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108719730
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719591
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594411
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719546
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717300
(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598079
1-benzyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397770
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108712951
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719526
4-[[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598514

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108719561) is (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is ATZNGTMUQSOYOF-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H35NO4/c1-7-37-26-10-8-9-23(18-26)29(34)27-28(22-13-15-25(16-14-22)32(4,5)6)33(31(36)30(27)35)19-24-17-20(2)11-12-21(24)3/h8-18,28,34H,7,19H2,1-6H3/b29-27-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 497.64 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).