(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H27N3O4 — CID 108627364

IUPAC(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1C(C)C
InChIInChI=1S/C27H27N3O4/c1-4-34-22-11-10-19(14-20(22)17(2)3)25(31)23-24(21-9-5-6-13-29-21)30(27(33)26(23)32)16-18-8-7-12-28-15-18/h5-15,17,24,31H,4,16H2,1-3H3/b25-23-
InChIKeyCUFSIBRUTNKZLT-BZZOAKBMSA-N
MW457.53 g/mol
LogP4.62
Rot. Bonds7

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108627364) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108627364
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1C(C)C
InChIInChI=1S/C27H27N3O4/c1-4-34-22-11-10-19(14-20(22)17(2)3)25(31)23-24(21-9-5-6-13-29-21)30(27(33)26(23)32)16-18-8-7-12-28-15-18/h5-15,17,24,31H,4,16H2,1-3H3/b25-23-
InChIKeyCUFSIBRUTNKZLT-BZZOAKBMSA-N
XLogP4.62
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108602250
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579824
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592194
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6260973
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5062343
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108602275
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634314
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98165624
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628506
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723081
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592368

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108627364) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1C(C)C.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CUFSIBRUTNKZLT-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-34-22-11-10-19(14-20(22)17(2)3)25(31)23-24(21-9-5-6-13-29-21)30(27(33)26(23)32)16-18-8-7-12-28-15-18/h5-15,17,24,31H,4,16H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108627364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).