(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H29NO6 — CID 108612497

IUPAC(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H29NO6/c1-31-18-14-12-16(13-15-18)23-22(24(28)21-19(32-2)10-7-11-20(21)33-3)25(29)26(30)27(23)17-8-5-4-6-9-17/h7,10-15,17,23,28H,4-6,8-9H2,1-3H3/b24-22+
InChIKeyIQTQNKJBNDCGGS-ZNTNEXAZSA-N
MW451.52 g/mol
LogP4.47
Rot. Bonds6

About (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612497) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108612497
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H29NO6/c1-31-18-14-12-16(13-15-18)23-22(24(28)21-19(32-2)10-7-11-20(21)33-3)25(29)26(30)27(23)17-8-5-4-6-9-17/h7,10-15,17,23,28H,4-6,8-9H2,1-3H3/b24-22+
InChIKeyIQTQNKJBNDCGGS-ZNTNEXAZSA-N
XLogP4.47
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.47
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)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595742
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4E)-1-cyclopentyl-5-(2,3-dimethoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580667
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612457
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600501
(4Z)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612474
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613053
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827
(4Z)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617338
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613004
(4Z)-1-cyclohexyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649434
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612980

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612497) is (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IQTQNKJBNDCGGS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29NO6/c1-31-18-14-12-16(13-15-18)23-22(24(28)21-19(32-2)10-7-11-20(21)33-3)25(29)26(30)27(23)17-8-5-4-6-9-17/h7,10-15,17,23,28H,4-6,8-9H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).