(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H27N3O4 — CID 108631005

IUPAC(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1
InChIInChI=1S/C27H27N3O4/c1-2-3-4-16-34-22-9-7-20(8-10-22)25(31)23-24(21-6-5-13-29-17-21)30(27(33)26(23)32)18-19-11-14-28-15-12-19/h5-15,17,24,31H,2-4,16,18H2,1H3/b25-23-
InChIKeyHMXAKYRIDBYAIW-BZZOAKBMSA-N
MW457.53 g/mol
LogP4.67
Rot. Bonds9

About (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108631005) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108631005
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1
InChIInChI=1S/C27H27N3O4/c1-2-3-4-16-34-22-9-7-20(8-10-22)25(31)23-24(21-6-5-13-29-17-21)30(27(33)26(23)32)18-19-11-14-28-15-12-19/h5-15,17,24,31H,2-4,16,18H2,1H3/b25-23-
InChIKeyHMXAKYRIDBYAIW-BZZOAKBMSA-N
XLogP4.67
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6222668
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108634433
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631452
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631539
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631004
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73259925
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692690
(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6301615
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631859
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4041144

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108631005) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HMXAKYRIDBYAIW-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-2-3-4-16-34-22-9-7-20(8-10-22)25(31)23-24(21-6-5-13-29-17-21)30(27(33)26(23)32)18-19-11-14-28-15-12-19/h5-15,17,24,31H,2-4,16,18H2,1H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108631005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).