(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H31NO5 — CID 108636891

IUPAC(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2cccc(OCC)c2)c1
InChIInChI=1S/C27H31NO5/c1-3-15-33-22-14-8-10-19(17-22)25(29)23-24(18-9-7-13-21(16-18)32-4-2)28(27(31)26(23)30)20-11-5-6-12-20/h7-10,13-14,16-17,20,24,29H,3-6,11-12,15H2,1-2H3/b25-23-
InChIKeyKIBKTVSZCUQQOU-BZZOAKBMSA-N
MW449.55 g/mol
LogP5.24
Rot. Bonds8

About (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108636891) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108636891
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2cccc(OCC)c2)c1
InChIInChI=1S/C27H31NO5/c1-3-15-33-22-14-8-10-19(17-22)25(29)23-24(18-9-7-13-21(16-18)32-4-2)28(27(31)26(23)30)20-11-5-6-12-20/h7-10,13-14,16-17,20,24,29H,3-6,11-12,15H2,1-2H3/b25-23-
InChIKeyKIBKTVSZCUQQOU-BZZOAKBMSA-N
XLogP5.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108596537
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108636942
(4Z)-1-cyclopentyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636903
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108596586
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595727
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108636916
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636937
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596581
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635891
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614499

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108636891) is (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2cccc(OCC)c2)c1.
What is the InChIKey of (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KIBKTVSZCUQQOU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-3-15-33-22-14-8-10-19(17-22)25(29)23-24(18-9-7-13-21(16-18)32-4-2)28(27(31)26(23)30)20-11-5-6-12-20/h7-10,13-14,16-17,20,24,29H,3-6,11-12,15H2,1-2H3/b25-23-.
What are the key properties of (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108636891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).