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

C29H30N2O5 — CID 108592392

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2cccnc2)c(OCC)c1
InChIInChI=1S/C29H30N2O5/c1-5-35-22-11-12-23(24(15-22)36-6-2)27(32)25-26(20-8-7-13-30-16-20)31(29(34)28(25)33)17-21-14-18(3)9-10-19(21)4/h7-16,26,32H,5-6,17H2,1-4H3/b27-25-
InChIKeyJWKUYEIPBCXYOF-RFBIWTDZSA-N
MW486.57 g/mol
LogP5.12
Rot. Bonds8

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

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592392) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108592392
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2cccnc2)c(OCC)c1
InChIInChI=1S/C29H30N2O5/c1-5-35-22-11-12-23(24(15-22)36-6-2)27(32)25-26(20-8-7-13-30-16-20)31(29(34)28(25)33)17-21-14-18(3)9-10-19(21)4/h7-16,26,32H,5-6,17H2,1-4H3/b27-25-
InChIKeyJWKUYEIPBCXYOF-RFBIWTDZSA-N
XLogP5.12
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.12
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)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592430
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629557
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592368
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631154
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592383
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592404
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592408
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590742
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594363
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639956
(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108716779
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693755

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592392) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2cccnc2)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is JWKUYEIPBCXYOF-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-35-22-11-12-23(24(15-22)36-6-2)27(32)25-26(20-8-7-13-30-16-20)31(29(34)28(25)33)17-21-14-18(3)9-10-19(21)4/h7-16,26,32H,5-6,17H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.12, 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]-1-[(2,5-dimethylphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).