(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C22H21FN2O6 — CID 27302014

IUPAC(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21FN2O6/c1-13-4-5-15(12-17(13)23)20(26)18-19(14-6-8-16(9-7-14)25(29)30)24(10-3-11-31-2)22(28)21(18)27/h4-9,12,19,26H,3,10-11H2,1-2H3/t19-/m0/s1
InChIKeyRXYHOGQIMIYOMF-IBGZPJMESA-N
MW428.42 g/mol
LogP3.50
Rot. Bonds7

About (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 27302014) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID27302014
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Name(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21FN2O6/c1-13-4-5-15(12-17(13)23)20(26)18-19(14-6-8-16(9-7-14)25(29)30)24(10-3-11-31-2)22(28)21(18)27/h4-9,12,19,26H,3,10-11H2,1-2H3/t19-/m0/s1
InChIKeyRXYHOGQIMIYOMF-IBGZPJMESA-N
XLogP3.50
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27302017
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40604211
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982716
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982713
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7349163
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6081385
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554
(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 26478917
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108641351
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108597072
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811644

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 27302014) is (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is RXYHOGQIMIYOMF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-13-4-5-15(12-17(13)23)20(26)18-19(14-6-8-16(9-7-14)25(29)30)24(10-3-11-31-2)22(28)21(18)27/h4-9,12,19,26H,3,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 428.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27302014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).