(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H30N2O4 — CID 108631728

IUPAC(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2cccnc2)cc1C(C)C
InChIInChI=1S/C26H30N2O4/c1-4-32-21-12-11-17(14-20(21)16(2)3)24(29)22-23(18-8-7-13-27-15-18)28(26(31)25(22)30)19-9-5-6-10-19/h7-8,11-16,19,23,29H,4-6,9-10H2,1-3H3/b24-22-
InChIKeyIRGCULRCEHBWTR-GYHWCHFESA-N
MW434.54 g/mol
LogP4.97
Rot. Bonds6

About (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631728) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631728
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2cccnc2)cc1C(C)C
InChIInChI=1S/C26H30N2O4/c1-4-32-21-12-11-17(14-20(21)16(2)3)24(29)22-23(18-8-7-13-27-15-18)28(26(31)25(22)30)19-9-5-6-10-19/h7-8,11-16,19,23,29H,4-6,9-10H2,1-3H3/b24-22-
InChIKeyIRGCULRCEHBWTR-GYHWCHFESA-N
XLogP4.97
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.97
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-cyclohexyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617343
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631729
(4Z)-1-cyclohexyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631110
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629965
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630139
(4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628838
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631769
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628506
ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673018
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592368
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592194
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631083

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631728) is (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCC3)C2c2cccnc2)cc1C(C)C.
What is the InChIKey of (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is IRGCULRCEHBWTR-GYHWCHFESA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-32-21-12-11-17(14-20(21)16(2)3)24(29)22-23(18-8-7-13-27-15-18)28(26(31)25(22)30)19-9-5-6-10-19/h7-8,11-16,19,23,29H,4-6,9-10H2,1-3H3/b24-22-.
What are the key properties of (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 434.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).