(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C23H24Cl2N2O5 — CID 108628187

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccn2)cc1Cl
InChIInChI=1S/C23H24Cl2N2O5/c1-13(2)32-10-6-9-27-19(17-7-4-5-8-26-17)18(21(29)23(27)30)20(28)14-11-15(24)22(31-3)16(25)12-14/h4-5,7-8,11-13,19,28H,6,9-10H2,1-3H3/b20-18+
InChIKeyOLXPRNVGZRBUJT-CZIZESTLSA-N
MW479.36 g/mol
LogP4.63
Rot. Bonds8

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108628187) has the molecular formula C23H24Cl2N2O5 and a molecular weight of 479.36 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108628187
Molecular FormulaC23H24Cl2N2O5
Molecular Weight479.36 g/mol
Exact Mass478.11
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccn2)cc1Cl
InChIInChI=1S/C23H24Cl2N2O5/c1-13(2)32-10-6-9-27-19(17-7-4-5-8-26-17)18(21(29)23(27)30)20(28)14-11-15(24)22(31-3)16(25)12-14/h4-5,7-8,11-13,19,28H,6,9-10H2,1-3H3/b20-18+
InChIKeyOLXPRNVGZRBUJT-CZIZESTLSA-N
XLogP4.63
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7307488
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625133
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625127
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704908
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625155
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625061
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628224
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625153
propan-2-yl 4-[(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672349
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618438
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625109
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627632

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108628187) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccn2)cc1Cl.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is OLXPRNVGZRBUJT-CZIZESTLSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5/c1-13(2)32-10-6-9-27-19(17-7-4-5-8-26-17)18(21(29)23(27)30)20(28)14-11-15(24)22(31-3)16(25)12-14/h4-5,7-8,11-13,19,28H,6,9-10H2,1-3H3/b20-18+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 479.36 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).