(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C24H17ClFNO4 — CID 6049623

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C24H17ClFNO4/c1-31-17-12-10-16(11-13-17)27-21(18-4-2-3-5-19(18)26)20(23(29)24(27)30)22(28)14-6-8-15(25)9-7-14/h2-13,21,28H,1H3/b22-20+
InChIKeyZEPFUZRFCKHNMF-LSDHQDQOSA-N
MW437.85 g/mol
LogP5.11
Rot. Bonds4

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6049623) has the molecular formula C24H17ClFNO4 and a molecular weight of 437.85 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6049623
Molecular FormulaC24H17ClFNO4
Molecular Weight437.85 g/mol
Exact Mass437.08
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C24H17ClFNO4/c1-31-17-12-10-16(11-13-17)27-21(18-4-2-3-5-19(18)26)20(23(29)24(27)30)22(28)14-6-8-15(25)9-7-14/h2-13,21,28H,1H3/b22-20+
InChIKeyZEPFUZRFCKHNMF-LSDHQDQOSA-N
XLogP5.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 6049623) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2F)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZEPFUZRFCKHNMF-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17ClFNO4/c1-31-17-12-10-16(11-13-17)27-21(18-4-2-3-5-19(18)26)20(23(29)24(27)30)22(28)14-6-8-15(25)9-7-14/h2-13,21,28H,1H3/b22-20+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.85 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6049623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).