(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H24ClNO5 — CID 108660989

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(C)o1
InChIInChI=1S/C23H24ClNO5/c1-12-10-15(22(29-3)16(24)11-12)20(26)18-19(17-9-8-13(2)30-17)25(23(28)21(18)27)14-6-4-5-7-14/h8-11,14,19,26H,4-7H2,1-3H3/b20-18+
InChIKeyAKAPDRGWUGUMSL-CZIZESTLSA-N
MW429.90 g/mol
LogP4.92
Rot. Bonds4

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108660989) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108660989
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(C)o1
InChIInChI=1S/C23H24ClNO5/c1-12-10-15(22(29-3)16(24)11-12)20(26)18-19(17-9-8-13(2)30-17)25(23(28)21(18)27)14-6-4-5-7-14/h8-11,14,19,26H,4-7H2,1-3H3/b20-18+
InChIKeyAKAPDRGWUGUMSL-CZIZESTLSA-N
XLogP4.92
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.92
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)-1-cyclopentyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660925
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660237
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580690
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595765
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659689
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636963
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660226
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609718
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660938
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612455
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696386
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657055

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108660989) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCC2)C1c1ccc(C)o1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is AKAPDRGWUGUMSL-CZIZESTLSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-12-10-15(22(29-3)16(24)11-12)20(26)18-19(17-9-8-13(2)30-17)25(23(28)21(18)27)14-6-4-5-7-14/h8-11,14,19,26H,4-7H2,1-3H3/b20-18+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 429.90 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108660989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).