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

C23H17FN2O6 — CID 108657300

IUPAC(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccco2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17FN2O6/c24-16-8-6-14(7-9-16)10-11-25-20(18-5-2-12-32-18)19(22(28)23(25)29)21(27)15-3-1-4-17(13-15)26(30)31/h1-9,12-13,20,27H,10-11H2/b21-19-
InChIKeyBUMQZJRDTPXTPQ-VZCXRCSSSA-N
MW436.40 g/mol
LogP3.99
Rot. Bonds6

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

(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108657300) has the molecular formula C23H17FN2O6 and a molecular weight of 436.40 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108657300
Molecular FormulaC23H17FN2O6
Molecular Weight436.40 g/mol
Exact Mass436.11
IUPAC Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccco2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17FN2O6/c24-16-8-6-14(7-9-16)10-11-25-20(18-5-2-12-32-18)19(22(28)23(25)29)21(27)15-3-1-4-17(13-15)26(30)31/h1-9,12-13,20,27H,10-11H2/b21-19-
InChIKeyBUMQZJRDTPXTPQ-VZCXRCSSSA-N
XLogP3.99
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108694888
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108656492
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608284
(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
CID 108657303
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608250
(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657331
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108608888
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608286
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108641982
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41066888
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3831617

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108657300) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccco2)/C1=C(/O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BUMQZJRDTPXTPQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H17FN2O6/c24-16-8-6-14(7-9-16)10-11-25-20(18-5-2-12-32-18)19(22(28)23(25)29)21(27)15-3-1-4-17(13-15)26(30)31/h1-9,12-13,20,27H,10-11H2/b21-19-.
What are the key properties of (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 436.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108657300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).