(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C33H30N2O6 — CID 108724236

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCc4ccccc4)cc3)C2c2cccnc2)c(OCC)c1
InChIInChI=1S/C33H30N2O6/c1-3-39-26-16-17-27(28(19-26)40-4-2)31(36)29-30(23-11-8-18-34-20-23)35(33(38)32(29)37)24-12-14-25(15-13-24)41-21-22-9-6-5-7-10-22/h5-20,30,36H,3-4,21H2,1-2H3/b31-29-
InChIKeyXVVJZALKHKYQCA-YCNYHXFESA-N
MW550.61 g/mol
LogP6.08
Rot. Bonds10

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724236) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108724236
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCc4ccccc4)cc3)C2c2cccnc2)c(OCC)c1
InChIInChI=1S/C33H30N2O6/c1-3-39-26-16-17-27(28(19-26)40-4-2)31(36)29-30(23-11-8-18-34-20-23)35(33(38)32(29)37)24-12-14-25(15-13-24)41-21-22-9-6-5-7-10-22/h5-20,30,36H,3-4,21H2,1-2H3/b31-29-
InChIKeyXVVJZALKHKYQCA-YCNYHXFESA-N
XLogP6.08
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724207
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724274
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724228
N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592044
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590711
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629557
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592565
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591519
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630009
(5R)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272235
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590811
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591514

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724236) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCc4ccccc4)cc3)C2c2cccnc2)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is XVVJZALKHKYQCA-YCNYHXFESA-N. The full InChI is InChI=1S/C33H30N2O6/c1-3-39-26-16-17-27(28(19-26)40-4-2)31(36)29-30(23-11-8-18-34-20-23)35(33(38)32(29)37)24-12-14-25(15-13-24)41-21-22-9-6-5-7-10-22/h5-20,30,36H,3-4,21H2,1-2H3/b31-29-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 550.61 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).