(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione

C28H28N2O5 — CID 108685568

IUPAC(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCC(C)CC4)cc3)C2c2ccco2)cc1
InChIInChI=1S/C28H28N2O5/c1-18-13-15-29(16-14-18)20-7-9-21(10-8-20)30-25(23-4-3-17-35-23)24(27(32)28(30)33)26(31)19-5-11-22(34-2)12-6-19/h3-12,17-18,25,31H,13-16H2,1-2H3/b26-24-
InChIKeyDATVMSNJBFYETJ-LCUIJRPUSA-N
MW472.54 g/mol
LogP5.15
Rot. Bonds5

About (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685568) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID108685568
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCC(C)CC4)cc3)C2c2ccco2)cc1
InChIInChI=1S/C28H28N2O5/c1-18-13-15-29(16-14-18)20-7-9-21(10-8-20)30-25(23-4-3-17-35-23)24(27(32)28(30)33)26(31)19-5-11-22(34-2)12-6-19/h3-12,17-18,25,31H,13-16H2,1-2H3/b26-24-
InChIKeyDATVMSNJBFYETJ-LCUIJRPUSA-N
XLogP5.15
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685542
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607871
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685577
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685472
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654234
(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685487
(5R)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 30491572
(4Z)-1-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606813
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658531
(4Z)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685433

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108685568) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCC(C)CC4)cc3)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is DATVMSNJBFYETJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-18-13-15-29(16-14-18)20-7-9-21(10-8-20)30-25(23-4-3-17-35-23)24(27(32)28(30)33)26(31)19-5-11-22(34-2)12-6-19/h3-12,17-18,25,31H,13-16H2,1-2H3/b26-24-.
What are the key properties of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).