(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione

C21H20ClNO5 — CID 108657055

IUPAC(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccco2)c1
InChIInChI=1S/C21H20ClNO5/c1-27-13-8-9-15(22)14(11-13)19(24)17-18(16-7-4-10-28-16)23(21(26)20(17)25)12-5-2-3-6-12/h4,7-12,18,24H,2-3,5-6H2,1H3/b19-17-
InChIKeyNQJCXRGVOYDCJJ-ZPHPHTNESA-N
MW401.85 g/mol
LogP4.31
Rot. Bonds4

About (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108657055) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108657055
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccco2)c1
InChIInChI=1S/C21H20ClNO5/c1-27-13-8-9-15(22)14(11-13)19(24)17-18(16-7-4-10-28-16)23(21(26)20(17)25)12-5-2-3-6-12/h4,7-12,18,24H,2-3,5-6H2,1H3/b19-17-
InChIKeyNQJCXRGVOYDCJJ-ZPHPHTNESA-N
XLogP4.31
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657023
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628295
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654729
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631095
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657019
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654556
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655425
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657011
(4Z)-1-cyclohexyl-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656346
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660989
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659909
(4Z)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657025

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108657055) is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is NQJCXRGVOYDCJJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-27-13-8-9-15(22)14(11-13)19(24)17-18(16-7-4-10-28-16)23(21(26)20(17)25)12-5-2-3-6-12/h4,7-12,18,24H,2-3,5-6H2,1H3/b19-17-.
What are the key properties of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 401.85 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108657055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).