(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H21ClN2O5 — CID 108593781

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccncc2)cc1OC
InChIInChI=1S/C25H21ClN2O5/c1-14-4-6-17(13-18(14)26)28-22(15-8-10-27-11-9-15)21(24(30)25(28)31)23(29)16-5-7-19(32-2)20(12-16)33-3/h4-13,22,29H,1-3H3/b23-21+
InChIKeyPCOQPFUIURPLMU-XTQSDGFTSA-N
MW464.91 g/mol
LogP4.69
Rot. Bonds5

About (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593781) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593781
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccncc2)cc1OC
InChIInChI=1S/C25H21ClN2O5/c1-14-4-6-17(13-18(14)26)28-22(15-8-10-27-11-9-15)21(24(30)25(28)31)23(29)16-5-7-19(32-2)20(12-16)33-3/h4-13,22,29H,1-3H3/b23-21+
InChIKeyPCOQPFUIURPLMU-XTQSDGFTSA-N
XLogP4.69
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.69
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-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593765
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593823
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593799
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593803
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593258
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632958
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593784
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632383
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667949
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592803

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593781) is (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccncc2)cc1OC.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is PCOQPFUIURPLMU-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-14-4-6-17(13-18(14)26)28-22(15-8-10-27-11-9-15)21(24(30)25(28)31)23(29)16-5-7-19(32-2)20(12-16)33-3/h4-13,22,29H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 464.91 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).