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

C26H21ClFNO3 — CID 126842859

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1
InChIInChI=1S/C26H21ClFNO3/c1-15(2)16-8-12-21(13-9-16)29-23(18-4-3-5-20(28)14-18)22(25(31)26(29)32)24(30)17-6-10-19(27)11-7-17/h3-15,23,30H,1-2H3/b24-22+
InChIKeyNWKWYJNOUQRMQC-ZNTNEXAZSA-N
MW449.91 g/mol
LogP6.23
Rot. Bonds4

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 126842859) has the molecular formula C26H21ClFNO3 and a molecular weight of 449.91 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID126842859
Molecular FormulaC26H21ClFNO3
Molecular Weight449.91 g/mol
Exact Mass449.12
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1
InChIInChI=1S/C26H21ClFNO3/c1-15(2)16-8-12-21(13-9-16)29-23(18-4-3-5-20(28)14-18)22(25(31)26(29)32)24(30)17-6-10-19(27)11-7-17/h3-15,23,30H,1-2H3/b24-22+
InChIKeyNWKWYJNOUQRMQC-ZNTNEXAZSA-N
XLogP6.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 126842859) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NWKWYJNOUQRMQC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21ClFNO3/c1-15(2)16-8-12-21(13-9-16)29-23(18-4-3-5-20(28)14-18)22(25(31)26(29)32)24(30)17-6-10-19(27)11-7-17/h3-15,23,30H,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.91 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).