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

C21H19FN2O6 — CID 40604211

IUPAC(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19FN2O6/c1-12-3-4-14(11-16(12)22)19(25)17-18(13-5-7-15(8-6-13)24(28)29)23(9-10-30-2)21(27)20(17)26/h3-8,11,18,25H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyYSQDRKORMAXQRO-GOSISDBHSA-N
MW414.39 g/mol
LogP3.11
Rot. Bonds6

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

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40604211) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID40604211
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Name(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19FN2O6/c1-12-3-4-14(11-16(12)22)19(25)17-18(13-5-7-15(8-6-13)24(28)29)23(9-10-30-2)21(27)20(17)26/h3-8,11,18,25H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyYSQDRKORMAXQRO-GOSISDBHSA-N
XLogP3.11
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.11
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

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27302017
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27302014
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811526
(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
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637089
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646936
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6081385
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7349163
(5S)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27301927
1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3264398

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 40604211) is (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is YSQDRKORMAXQRO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-12-3-4-14(11-16(12)22)19(25)17-18(13-5-7-15(8-6-13)24(28)29)23(9-10-30-2)21(27)20(17)26/h3-8,11,18,25H,9-10H2,1-2H3/t18-/m1/s1.
What are the key properties of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 414.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40604211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).