(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H21ClN2O5 — CID 108630066

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2cccnc2)ccc1Cl
InChIInChI=1S/C25H21ClN2O5/c1-3-33-20-13-15(10-11-17(20)26)23(29)21-22(16-7-6-12-27-14-16)28(25(31)24(21)30)18-8-4-5-9-19(18)32-2/h4-14,22,29H,3H2,1-2H3/b23-21-
InChIKeyFTTGXROQGFMSKP-LNVKXUELSA-N
MW464.91 g/mol
LogP4.77
Rot. Bonds6

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630066) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630066
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2cccnc2)ccc1Cl
InChIInChI=1S/C25H21ClN2O5/c1-3-33-20-13-15(10-11-17(20)26)23(29)21-22(16-7-6-12-27-14-16)28(25(31)24(21)30)18-8-4-5-9-19(18)32-2/h4-14,22,29H,3H2,1-2H3/b23-21-
InChIKeyFTTGXROQGFMSKP-LNVKXUELSA-N
XLogP4.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.77
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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630080
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629547
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632771
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638429
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629335
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590891
2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108724487
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577853
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630129
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629728
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630066) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2cccnc2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is FTTGXROQGFMSKP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-3-33-20-13-15(10-11-17(20)26)23(29)21-22(16-7-6-12-27-14-16)28(25(31)24(21)30)18-8-4-5-9-19(18)32-2/h4-14,22,29H,3H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 464.91 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).