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

C24H18ClFN2O4 — CID 108625273

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccn1
InChIInChI=1S/C24H18ClFN2O4/c1-13-10-16(23(32-2)17(25)11-13)21(29)19-20(18-8-3-4-9-27-18)28(24(31)22(19)30)15-7-5-6-14(26)12-15/h3-12,20,29H,1-2H3/b21-19+
InChIKeyLMABFWRQNSBETJ-XUTLUUPISA-N
MW452.87 g/mol
LogP4.82
Rot. Bonds4

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625273) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625273
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccn1
InChIInChI=1S/C24H18ClFN2O4/c1-13-10-16(23(32-2)17(25)11-13)21(29)19-20(18-8-3-4-9-27-18)28(24(31)22(19)30)15-7-5-6-14(26)12-15/h3-12,20,29H,1-2H3/b21-19+
InChIKeyLMABFWRQNSBETJ-XUTLUUPISA-N
XLogP4.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625219
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588972
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589928
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625469
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624863
(4E)-1-(3-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626397
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642455
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626426
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625205
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626167
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625235
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626166

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625273) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccn1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is LMABFWRQNSBETJ-XUTLUUPISA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-13-10-16(23(32-2)17(25)11-13)21(29)19-20(18-8-3-4-9-27-18)28(24(31)22(19)30)15-7-5-6-14(26)12-15/h3-12,20,29H,1-2H3/b21-19+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 452.87 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).