(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C28H35NO6 — CID 108614166

IUPAC(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2OC)cc1C(C)C
InChIInChI=1S/C28H35NO6/c1-7-34-23-13-12-19(16-21(23)17(2)3)26(30)24-25(20-10-8-9-11-22(20)33-6)29(28(32)27(24)31)14-15-35-18(4)5/h8-13,16-18,25,30H,7,14-15H2,1-6H3/b26-24+
InChIKeyNHHHVRCRBHHHGE-SHHOIMCASA-N
MW481.59 g/mol
LogP5.06
Rot. Bonds10

About (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108614166) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108614166
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2OC)cc1C(C)C
InChIInChI=1S/C28H35NO6/c1-7-34-23-13-12-19(16-21(23)17(2)3)26(30)24-25(20-10-8-9-11-22(20)33-6)29(28(32)27(24)31)14-15-35-18(4)5/h8-13,16-18,25,30H,7,14-15H2,1-6H3/b26-24+
InChIKeyNHHHVRCRBHHHGE-SHHOIMCASA-N
XLogP5.06
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.06
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-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614196
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614180
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614227
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614253
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614604
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614922
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644439
(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605475
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580420
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580063
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614234
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580109

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108614166) is (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2OC)cc1C(C)C.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is NHHHVRCRBHHHGE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H35NO6/c1-7-34-23-13-12-19(16-21(23)17(2)3)26(30)24-25(20-10-8-9-11-22(20)33-6)29(28(32)27(24)31)14-15-35-18(4)5/h8-13,16-18,25,30H,7,14-15H2,1-6H3/b26-24+.
What are the key properties of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).