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

C26H28ClNO6 — CID 108580690

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCC2)c1OC
InChIInChI=1S/C26H28ClNO6/c1-14-12-17(24(33-3)18(27)13-14)22(29)20-21(16-10-7-11-19(32-2)25(16)34-4)28(26(31)23(20)30)15-8-5-6-9-15/h7,10-13,15,21,29H,5-6,8-9H2,1-4H3/b22-20+
InChIKeyIRGSFCYQNHJABK-LSDHQDQOSA-N
MW485.96 g/mol
LogP5.04
Rot. Bonds6

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108580690) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108580690
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCC2)c1OC
InChIInChI=1S/C26H28ClNO6/c1-14-12-17(24(33-3)18(27)13-14)22(29)20-21(16-10-7-11-19(32-2)25(16)34-4)28(26(31)23(20)30)15-8-5-6-9-15/h7,10-13,15,21,29H,5-6,8-9H2,1-4H3/b22-20+
InChIKeyIRGSFCYQNHJABK-LSDHQDQOSA-N
XLogP5.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580627
(4E)-1-cyclopentyl-5-(2,3-dimethoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580667
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615109
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614564
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660989
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580623
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636963
(4Z)-1-cyclopentyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108580644
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652530
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615029
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652507
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595765

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108580690) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCC2)c1OC.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IRGSFCYQNHJABK-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-14-12-17(24(33-3)18(27)13-14)22(29)20-21(16-10-7-11-19(32-2)25(16)34-4)28(26(31)23(20)30)15-8-5-6-9-15/h7,10-13,15,21,29H,5-6,8-9H2,1-4H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).