(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H18F2N2O4 — CID 108628842

IUPAC(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccnc2)c(C)c1
InChIInChI=1S/C24H18F2N2O4/c1-13-10-16(32-2)6-7-17(13)22(29)20-21(14-4-3-9-27-12-14)28(24(31)23(20)30)15-5-8-18(25)19(26)11-15/h3-12,21,29H,1-2H3/b22-20+
InChIKeyYWINRRUBDFURPU-LSDHQDQOSA-N
MW436.41 g/mol
LogP4.30
Rot. Bonds4

About (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108628842) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108628842
Molecular FormulaC24H18F2N2O4
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccnc2)c(C)c1
InChIInChI=1S/C24H18F2N2O4/c1-13-10-16(32-2)6-7-17(13)22(29)20-21(14-4-3-9-27-12-14)28(24(31)23(20)30)15-5-8-18(25)19(26)11-15/h3-12,21,29H,1-2H3/b22-20+
InChIKeyYWINRRUBDFURPU-LSDHQDQOSA-N
XLogP4.30
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.30
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

(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628423
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629882
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724390
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591416
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628442
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628882
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628496
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665477
(4E)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6063291
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108628842) is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccnc2)c(C)c1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YWINRRUBDFURPU-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c1-13-10-16(32-2)6-7-17(13)22(29)20-21(14-4-3-9-27-12-14)28(24(31)23(20)30)15-5-8-18(25)19(26)11-15/h3-12,21,29H,1-2H3/b22-20+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 436.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).