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

C27H31NO6 — CID 108595742

IUPAC(4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2C2CCCC2)cc1
InChIInChI=1S/C27H31NO6/c1-4-16-34-19-14-12-17(13-15-19)24-23(26(30)27(31)28(24)18-8-5-6-9-18)25(29)22-20(32-2)10-7-11-21(22)33-3/h7,10-15,18,24,29H,4-6,8-9,16H2,1-3H3/b25-23+
InChIKeyQENTUBGJPWKDHP-WJTDDFOZSA-N
MW465.55 g/mol
LogP4.86
Rot. Bonds8

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

(4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108595742) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108595742
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2C2CCCC2)cc1
InChIInChI=1S/C27H31NO6/c1-4-16-34-19-14-12-17(13-15-19)24-23(26(30)27(31)28(24)18-8-5-6-9-18)25(29)22-20(32-2)10-7-11-21(22)33-3/h7,10-15,18,24,29H,4-6,8-9,16H2,1-3H3/b25-23+
InChIKeyQENTUBGJPWKDHP-WJTDDFOZSA-N
XLogP4.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.86
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

(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595679
(4E)-1-cyclohexyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612497
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595727
(4Z)-1-cyclopentyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595707
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595765
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595658
(4E)-1-cyclopentyl-5-(2,3-dimethoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580667
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635898
(4E)-5-(4-butoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595825
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 108595742) is (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2C2CCCC2)cc1.
What is the InChIKey of (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QENTUBGJPWKDHP-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H31NO6/c1-4-16-34-19-14-12-17(13-15-19)24-23(26(30)27(31)28(24)18-8-5-6-9-18)25(29)22-20(32-2)10-7-11-21(22)33-3/h7,10-15,18,24,29H,4-6,8-9,16H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).