4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H23FN2O4 — CID 2913059

IUPAC4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C26H23FN2O4/c1-3-33-20-10-11-21(16(2)13-20)24(30)22-23(18-6-8-19(27)9-7-18)29(26(32)25(22)31)15-17-5-4-12-28-14-17/h4-14,23,30H,3,15H2,1-2H3
InChIKeyPJARTZAEMRPZDS-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.55
Rot. Bonds6

About 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 2913059) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID2913059
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C26H23FN2O4/c1-3-33-20-10-11-21(16(2)13-20)24(30)22-23(18-6-8-19(27)9-7-18)29(26(32)25(22)31)15-17-5-4-12-28-14-17/h4-14,23,30H,3,15H2,1-2H3
InChIKeyPJARTZAEMRPZDS-UHFFFAOYSA-N
XLogP4.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.55
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,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98345273
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312338
5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5204360
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6078458
(5S)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312277
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108642880
4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6043450
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98418430
(5R)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40928394
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 7182841
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98353893

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 2913059) is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PJARTZAEMRPZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-3-33-20-10-11-21(16(2)13-20)24(30)22-23(18-6-8-19(27)9-7-18)29(26(32)25(22)31)15-17-5-4-12-28-14-17/h4-14,23,30H,3,15H2,1-2H3.
What are the key properties of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 446.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2913059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).