(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C28H35NO6 — CID 108704901

IUPAC(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2CCCOC(C)C)ccc1OC
InChIInChI=1S/C28H35NO6/c1-6-19-9-11-20(12-10-19)26(30)24-25(21-13-14-22(33-5)23(17-21)34-7-2)29(28(32)27(24)31)15-8-16-35-18(3)4/h9-14,17-18,25,30H,6-8,15-16H2,1-5H3/b26-24-
InChIKeyUOMCOOWALIVQOA-LCUIJRPUSA-N
MW481.59 g/mol
LogP4.89
Rot. Bonds11

About (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108704901) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108704901
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2CCCOC(C)C)ccc1OC
InChIInChI=1S/C28H35NO6/c1-6-19-9-11-20(12-10-19)26(30)24-25(21-13-14-22(33-5)23(17-21)34-7-2)29(28(32)27(24)31)15-8-16-35-18(3)4/h9-14,17-18,25,30H,6-8,15-16H2,1-5H3/b26-24-
InChIKeyUOMCOOWALIVQOA-LCUIJRPUSA-N
XLogP4.89
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,4-dimethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690111
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704908
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704890
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704888
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605787
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704897
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605782
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580744
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580260
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580109
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6045567

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108704901) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2CCCOC(C)C)ccc1OC.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is UOMCOOWALIVQOA-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H35NO6/c1-6-19-9-11-20(12-10-19)26(30)24-25(21-13-14-22(33-5)23(17-21)34-7-2)29(28(32)27(24)31)15-8-16-35-18(3)4/h9-14,17-18,25,30H,6-8,15-16H2,1-5H3/b26-24-.
What are the key properties of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).