(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H28ClNO6 — CID 108612457

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H28ClNO6/c1-32-17-11-9-15(10-12-17)23-22(25(30)26(31)28(23)16-7-5-4-6-8-16)24(29)18-13-21(34-3)19(27)14-20(18)33-2/h9-14,16,23,29H,4-8H2,1-3H3/b24-22+
InChIKeyMDLHGZUZDSTPGT-ZNTNEXAZSA-N
MW485.96 g/mol
LogP5.12
Rot. Bonds6

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612457) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108612457
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H28ClNO6/c1-32-17-11-9-15(10-12-17)23-22(25(30)26(31)28(23)16-7-5-4-6-8-16)24(29)18-13-21(34-3)19(27)14-20(18)33-2/h9-14,16,23,29H,4-8H2,1-3H3/b24-22+
InChIKeyMDLHGZUZDSTPGT-ZNTNEXAZSA-N
XLogP5.12
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 ≤ 55.12
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643036
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635898
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612455
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613004
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596544
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
CID 108600444
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613053
(4E)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613003
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652530
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580627
(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612497
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634562

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612457) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MDLHGZUZDSTPGT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-32-17-11-9-15(10-12-17)23-22(25(30)26(31)28(23)16-7-5-4-6-8-16)24(29)18-13-21(34-3)19(27)14-20(18)33-2/h9-14,16,23,29H,4-8H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).