(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione

C20H22N2O4 — CID 108660697

IUPAC(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccc(C)o1
InChIInChI=1S/C20H22N2O4/c1-3-4-5-12-22-17(15-7-6-13(2)26-15)16(19(24)20(22)25)18(23)14-8-10-21-11-9-14/h6-11,17,23H,3-5,12H2,1-2H3/b18-16-
InChIKeyDVVWQZJTRFJNRM-VLGSPTGOSA-N
MW354.41 g/mol
LogP3.59
Rot. Bonds6

About (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108660697) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108660697
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccc(C)o1
InChIInChI=1S/C20H22N2O4/c1-3-4-5-12-22-17(15-7-6-13(2)26-15)16(19(24)20(22)25)18(23)14-8-10-21-11-9-14/h6-11,17,23H,3-5,12H2,1-2H3/b18-16-
InChIKeyDVVWQZJTRFJNRM-VLGSPTGOSA-N
XLogP3.59
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660700
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 40609324
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108660856
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660684
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108660110
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635028
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660738
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660671
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660676
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 1332721
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635044
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3152743

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione (CID 108660697) is (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccc(C)o1.
What is the InChIKey of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is DVVWQZJTRFJNRM-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-4-5-12-22-17(15-7-6-13(2)26-15)16(19(24)20(22)25)18(23)14-8-10-21-11-9-14/h6-11,17,23H,3-5,12H2,1-2H3/b18-16-.
What are the key properties of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 354.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108660697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).