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

C23H17FN2O5S — CID 108610974

IUPAC(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C23H17FN2O5S/c1-13-10-11-32-22(13)19-18(20(27)15-4-8-17(9-5-15)26(30)31)21(28)23(29)25(19)12-14-2-6-16(24)7-3-14/h2-11,19,27H,12H2,1H3/b20-18-
InChIKeyPHAYKKGCFXABEE-ZZEZOPTASA-N
MW452.46 g/mol
LogP4.73
Rot. Bonds5

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108610974) has the molecular formula C23H17FN2O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108610974
Molecular FormulaC23H17FN2O5S
Molecular Weight452.46 g/mol
Exact Mass452.08
IUPAC Name(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C23H17FN2O5S/c1-13-10-11-32-22(13)19-18(20(27)15-4-8-17(9-5-15)26(30)31)21(28)23(29)25(19)12-14-2-6-16(24)7-3-14/h2-11,19,27H,12H2,1H3/b20-18-
InChIKeyPHAYKKGCFXABEE-ZZEZOPTASA-N
XLogP4.73
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.73
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)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610979
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108611017
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169934
(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 1372884
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661381
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 110277012
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3382202
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661903
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2890186
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662833

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108610974) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PHAYKKGCFXABEE-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H17FN2O5S/c1-13-10-11-32-22(13)19-18(20(27)15-4-8-17(9-5-15)26(30)31)21(28)23(29)25(19)12-14-2-6-16(24)7-3-14/h2-11,19,27H,12H2,1H3/b20-18-.
What are the key properties of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 452.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).