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

C22H21ClN2O5 — CID 108634150

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccncc2)ccc1Cl
InChIInChI=1S/C22H21ClN2O5/c1-29-17-11-14(4-5-16(17)23)20(26)18-19(13-6-8-24-9-7-13)25(22(28)21(18)27)12-15-3-2-10-30-15/h4-9,11,15,19,26H,2-3,10,12H2,1H3/b20-18-
InChIKeyGQRNFMHWAXKCAD-ZZEZOPTASA-N
MW428.87 g/mol
LogP3.34
Rot. Bonds5

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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634150) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634150
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccncc2)ccc1Cl
InChIInChI=1S/C22H21ClN2O5/c1-29-17-11-14(4-5-16(17)23)20(26)18-19(13-6-8-24-9-7-13)25(22(28)21(18)27)12-15-3-2-10-30-15/h4-9,11,15,19,26H,2-3,10,12H2,1H3/b20-18-
InChIKeyGQRNFMHWAXKCAD-ZZEZOPTASA-N
XLogP3.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.34
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-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639795
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634152
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602040
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634188
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690800
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630689
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7103398
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98374117

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634150) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccncc2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is GQRNFMHWAXKCAD-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-29-17-11-14(4-5-16(17)23)20(26)18-19(13-6-8-24-9-7-13)25(22(28)21(18)27)12-15-3-2-10-30-15/h4-9,11,15,19,26H,2-3,10,12H2,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 428.87 g/mol, XLogP of 3.34, 5 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-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).