(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H22ClNO4 — CID 108606902

IUPAC(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2ccco2)cc1
InChIInChI=1S/C25H22ClNO4/c1-25(2,3)16-8-12-18(13-9-16)27-21(19-5-4-14-31-19)20(23(29)24(27)30)22(28)15-6-10-17(26)11-7-15/h4-14,21,28H,1-3H3/b22-20-
InChIKeyUAWJEHOUISCWIA-XDOYNYLZSA-N
MW435.91 g/mol
LogP5.86
Rot. Bonds3

About (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108606902) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108606902
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2ccco2)cc1
InChIInChI=1S/C25H22ClNO4/c1-25(2,3)16-8-12-18(13-9-16)27-21(19-5-4-14-31-19)20(23(29)24(27)30)22(28)15-6-10-17(26)11-7-15/h4-14,21,28H,1-3H3/b22-20-
InChIKeyUAWJEHOUISCWIA-XDOYNYLZSA-N
XLogP5.86
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606900
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4Z)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108607944
(4Z)-1-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654686
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606924
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653240
(4Z)-1-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606942
(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606926
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108606902) is (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is UAWJEHOUISCWIA-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-25(2,3)16-8-12-18(13-9-16)27-21(19-5-4-14-31-19)20(23(29)24(27)30)22(28)15-6-10-17(26)11-7-15/h4-14,21,28H,1-3H3/b22-20-.
What are the key properties of (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 435.91 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).