(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C27H31NO4 — CID 108644147

IUPAC(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H31NO4/c1-4-32-22-15-13-20(14-16-22)25(29)23-24(19-11-9-18(10-12-19)17(2)3)28(27(31)26(23)30)21-7-5-6-8-21/h9-17,21,24,29H,4-8H2,1-3H3/b25-23-
InChIKeyUVGYIUSMDLGNIL-BZZOAKBMSA-N
MW433.55 g/mol
LogP5.57
Rot. Bonds6

About (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108644147) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108644147
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H31NO4/c1-4-32-22-15-13-20(14-16-22)25(29)23-24(19-11-9-18(10-12-19)17(2)3)28(27(31)26(23)30)21-7-5-6-8-21/h9-17,21,24,29H,4-8H2,1-3H3/b25-23-
InChIKeyUVGYIUSMDLGNIL-BZZOAKBMSA-N
XLogP5.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586412
(4Z)-1-cyclohexyl-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595346
(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108581645
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108600493
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635891
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4Z)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586414
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 42278428
(4Z)-1-cyclopentyl-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108618111
(4Z)-1-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617343

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108644147) is (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is UVGYIUSMDLGNIL-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO4/c1-4-32-22-15-13-20(14-16-22)25(29)23-24(19-11-9-18(10-12-19)17(2)3)28(27(31)26(23)30)21-7-5-6-8-21/h9-17,21,24,29H,4-8H2,1-3H3/b25-23-.
What are the key properties of (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).