(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C28H29NO6 — CID 108654332

IUPAC(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccco2)cc1
InChIInChI=1S/C28H29NO6/c1-5-33-20-12-10-19(11-13-20)29-25(23-8-7-15-35-23)24(27(31)28(29)32)26(30)18-9-14-22(34-6-2)21(16-18)17(3)4/h7-17,25,30H,5-6H2,1-4H3/b26-24-
InChIKeyOSNYDZJDNAELIJ-LCUIJRPUSA-N
MW475.54 g/mol
LogP5.83
Rot. Bonds8

About (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654332) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108654332
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccco2)cc1
InChIInChI=1S/C28H29NO6/c1-5-33-20-12-10-19(11-13-20)29-25(23-8-7-15-35-23)24(27(31)28(29)32)26(30)18-9-14-22(34-6-2)21(16-18)17(3)4/h7-17,25,30H,5-6H2,1-4H3/b26-24-
InChIKeyOSNYDZJDNAELIJ-LCUIJRPUSA-N
XLogP5.83
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.83
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

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652599
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607861
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607879
methyl 3-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607470
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654338
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654356
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654343
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606804
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584285
(4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608941
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108656529
methyl 4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607310

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654332) is (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OSNYDZJDNAELIJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-33-20-12-10-19(11-13-20)29-25(23-8-7-15-35-23)24(27(31)28(29)32)26(30)18-9-14-22(34-6-2)21(16-18)17(3)4/h7-17,25,30H,5-6H2,1-4H3/b26-24-.
What are the key properties of (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 475.54 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).