(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O5 — CID 108639956

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2)c(OCC)c1
InChIInChI=1S/C27H26N2O5/c1-3-33-20-13-14-21(22(16-20)34-4-2)25(30)23-24(18-10-6-5-7-11-18)29(27(32)26(23)31)17-19-12-8-9-15-28-19/h5-16,24,30H,3-4,17H2,1-2H3/b25-23-
InChIKeyVLDKLNMUAKNVTL-BZZOAKBMSA-N
MW458.51 g/mol
LogP4.50
Rot. Bonds8

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108639956) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108639956
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2)c(OCC)c1
InChIInChI=1S/C27H26N2O5/c1-3-33-20-13-14-21(22(16-20)34-4-2)25(30)23-24(18-10-6-5-7-11-18)29(27(32)26(23)31)17-19-12-8-9-15-28-19/h5-16,24,30H,3-4,17H2,1-2H3/b25-23-
InChIKeyVLDKLNMUAKNVTL-BZZOAKBMSA-N
XLogP4.50
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.50
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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576521
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647857
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579735
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617122
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647841
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702405
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627942
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640391
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693913
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647843
(4Z)-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600227
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576672

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108639956) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is VLDKLNMUAKNVTL-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-3-33-20-13-14-21(22(16-20)34-4-2)25(30)23-24(18-10-6-5-7-11-18)29(27(32)26(23)31)17-19-12-8-9-15-28-19/h5-16,24,30H,3-4,17H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108639956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).