2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

C19H13ClFNO5 — CID 3725406

IUPAC2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1F
InChIInChI=1S/C19H13ClFNO5/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)21)22(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24)
InChIKeyNXTRXUFFJMAMTF-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 3725406) has the molecular formula C19H13ClFNO5 and a molecular weight of 389.77 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID3725406
Molecular FormulaC19H13ClFNO5
Molecular Weight389.77 g/mol
Exact Mass389.05
IUPAC Name2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1F
InChIInChI=1S/C19H13ClFNO5/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)21)22(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24)
InChIKeyNXTRXUFFJMAMTF-UHFFFAOYSA-N
XLogP2.99
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.99
H-Bond Donors ≤ 52
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'}

Analyze 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 3769575
2-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 40907050
2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide
CID 155569985
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108603248
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 124523612
3-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98376692
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetamide
CID 3350737
(4E,5S)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5456857
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7465021
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5445900
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130655

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid (CID 3725406) is 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1F.
What is the InChIKey of 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is NXTRXUFFJMAMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO5/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)21)22(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24).
What are the key properties of 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 389.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 3725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).