(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

C27H25ClN2O4 — CID 108685990

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N3CCCCC3)cc2)o1
InChIInChI=1S/C27H25ClN2O4/c1-17-5-14-22(34-17)24-23(25(31)18-6-8-19(28)9-7-18)26(32)27(33)30(24)21-12-10-20(11-13-21)29-15-3-2-4-16-29/h5-14,24,31H,2-4,15-16H2,1H3/b25-23-
InChIKeyHSLQCPATLSSVDG-BZZOAKBMSA-N
MW476.96 g/mol
LogP5.86
Rot. Bonds4

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108685990) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108685990
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N3CCCCC3)cc2)o1
InChIInChI=1S/C27H25ClN2O4/c1-17-5-14-22(34-17)24-23(25(31)18-6-8-19(28)9-7-18)26(32)27(33)30(24)21-12-10-20(11-13-21)29-15-3-2-4-16-29/h5-14,24,31H,2-4,15-16H2,1H3/b25-23-
InChIKeyHSLQCPATLSSVDG-BZZOAKBMSA-N
XLogP5.86
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658966
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685996
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685979
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609330
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685944
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658531
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685958
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685964
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658080
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659736
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609483
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658009

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108685990) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N3CCCCC3)cc2)o1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is HSLQCPATLSSVDG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-17-5-14-22(34-17)24-23(25(31)18-6-8-19(28)9-7-18)26(32)27(33)30(24)21-12-10-20(11-13-21)29-15-3-2-4-16-29/h5-14,24,31H,2-4,15-16H2,1H3/b25-23-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 476.96 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108685990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).