(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H22N2O5 — CID 108629335

IUPAC(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2cccnc2)cc1C
InChIInChI=1S/C25H22N2O5/c1-3-32-20-11-10-16(13-15(20)2)23(29)21-22(17-7-6-12-26-14-17)27(25(31)24(21)30)18-8-4-5-9-19(18)28/h4-14,22,28-29H,3H2,1-2H3/b23-21-
InChIKeyKSEPFQUMAKTBJD-LNVKXUELSA-N
MW430.46 g/mol
LogP4.12
Rot. Bonds5

About (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629335) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629335
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2cccnc2)cc1C
InChIInChI=1S/C25H22N2O5/c1-3-32-20-11-10-16(13-15(20)2)23(29)21-22(17-7-6-12-26-14-17)27(25(31)24(21)30)18-8-4-5-9-19(18)28/h4-14,22,28-29H,3H2,1-2H3/b23-21-
InChIKeyKSEPFQUMAKTBJD-LNVKXUELSA-N
XLogP4.12
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630466
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712015
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629313
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628481
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630139
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724274
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631467
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630066
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591390
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 74637952
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591559

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629335) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2cccnc2)cc1C.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is KSEPFQUMAKTBJD-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-32-20-11-10-16(13-15(20)2)23(29)21-22(17-7-6-12-26-14-17)27(25(31)24(21)30)18-8-4-5-9-19(18)28/h4-14,22,28-29H,3H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 430.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).