(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C25H18ClFN2O5 — CID 108694888

IUPAC(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccc(Cl)cc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H18ClFN2O5/c26-18-8-6-16(7-9-18)22-21(23(30)17-2-1-3-20(14-17)29(33)34)24(31)25(32)28(22)13-12-15-4-10-19(27)11-5-15/h1-11,14,22,30H,12-13H2/b23-21-
InChIKeyKJBPTXIHRDPCBF-LNVKXUELSA-N
MW480.88 g/mol
LogP5.05
Rot. Bonds6

About (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108694888) has the molecular formula C25H18ClFN2O5 and a molecular weight of 480.88 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108694888
Molecular FormulaC25H18ClFN2O5
Molecular Weight480.88 g/mol
Exact Mass480.09
IUPAC Name(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccc(Cl)cc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H18ClFN2O5/c26-18-8-6-16(7-9-18)22-21(23(30)17-2-1-3-20(14-17)29(33)34)24(31)25(32)28(22)13-12-15-4-10-19(27)11-5-15/h1-11,14,22,30H,12-13H2/b23-21-
InChIKeyKJBPTXIHRDPCBF-LNVKXUELSA-N
XLogP5.05
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 55.05
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641564
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108694893
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3130782
(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108657300
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641414
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600396
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108641982
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108649849
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694915
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694995
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694930
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108695007

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108694888) is (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccc(Cl)cc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KJBPTXIHRDPCBF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18ClFN2O5/c26-18-8-6-16(7-9-18)22-21(23(30)17-2-1-3-20(14-17)29(33)34)24(31)25(32)28(22)13-12-15-4-10-19(27)11-5-15/h1-11,14,22,30H,12-13H2/b23-21-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 480.88 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).