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

C25H17ClFNO6 — CID 5292738

IUPAC2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1
InChIInChI=1S/C25H17ClFNO6/c26-16-6-4-14(5-7-16)23(31)21-22(15-2-1-3-17(27)12-15)28(25(33)24(21)32)18-8-10-19(11-9-18)34-13-20(29)30/h1-12,22,31H,13H2,(H,29,30)/b23-21-
InChIKeyWJIBQRMSRMGCEC-LNVKXUELSA-N
MW481.86 g/mol
LogP4.57
Rot. Bonds6

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

2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid (PubChem CID 5292738) has the molecular formula C25H17ClFNO6 and a molecular weight of 481.86 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
PubChem CID5292738
Molecular FormulaC25H17ClFNO6
Molecular Weight481.86 g/mol
Exact Mass481.07
IUPAC Name2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1
InChIInChI=1S/C25H17ClFNO6/c26-16-6-4-14(5-7-16)23(31)21-22(15-2-1-3-17(27)12-15)28(25(33)24(21)32)18-8-10-19(11-9-18)34-13-20(29)30/h1-12,22,31H,13H2,(H,29,30)/b23-21-
InChIKeyWJIBQRMSRMGCEC-LNVKXUELSA-N
XLogP4.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 126842863
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842864
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione
CID 126842867
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-hexoxy-4-methylphenyl)pyrrolidine-2,3-dione
CID 126842868
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione
CID 126842875
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 126842882
2-[4-[2-(N-benzoyl-4-chloroanilino)ethyl]phenoxy]acetic acid
CID 127028837
2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid
CID 127028521
2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5348889
2-{4-[3-Acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-pyrrolinyl]phenoxy}acetic acid
CID 3384747
{4-[3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid
CID 4689937
(4-{3-[(4-chlorophenyl)carbonyl]-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)acetic acid
CID 5292737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid (CID 5292738) is 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
The InChIKey is WJIBQRMSRMGCEC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H17ClFNO6/c26-16-6-4-14(5-7-16)23(31)21-22(15-2-1-3-17(27)12-15)28(25(33)24(21)32)18-8-10-19(11-9-18)34-13-20(29)30/h1-12,22,31H,13H2,(H,29,30)/b23-21-.
What are the key properties of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid has a molecular weight of 481.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 5292738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).