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

C30H27N3O4 — CID 108685487

IUPAC(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
SMILESCN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5ccccc5c4)C3c3ccco3)cc2)CC1
InChIInChI=1S/C30H27N3O4/c1-31-14-16-32(17-15-31)23-10-12-24(13-11-23)33-27(25-7-4-18-37-25)26(29(35)30(33)36)28(34)22-9-8-20-5-2-3-6-21(20)19-22/h2-13,18-19,27,34H,14-17H2,1H3/b28-26-
InChIKeyAJNZTABRONGJSV-SGEDCAFJSA-N
MW493.56 g/mol
LogP4.81
Rot. Bonds4

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

(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685487) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID108685487
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
SMILESCN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5ccccc5c4)C3c3ccco3)cc2)CC1
InChIInChI=1S/C30H27N3O4/c1-31-14-16-32(17-15-31)23-10-12-24(13-11-23)33-27(25-7-4-18-37-25)26(29(35)30(33)36)28(34)22-9-8-20-5-2-3-6-21(20)19-22/h2-13,18-19,27,34H,14-17H2,1H3/b28-26-
InChIKeyAJNZTABRONGJSV-SGEDCAFJSA-N
XLogP4.81
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.81
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)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108653609
(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-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685433
(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108607008
(4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108654566
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685568
(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653226
(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108685713
(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)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(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-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685577

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108685487) is (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is CN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5ccccc5c4)C3c3ccco3)cc2)CC1.
What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is AJNZTABRONGJSV-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-31-14-16-32(17-15-31)23-10-12-24(13-11-23)33-27(25-7-4-18-37-25)26(29(35)30(33)36)28(34)22-9-8-20-5-2-3-6-21(20)19-22/h2-13,18-19,27,34H,14-17H2,1H3/b28-26-.
What are the key properties of (4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 493.56 g/mol, XLogP of 4.81, 4 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(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).