(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C24H20FNO5 — CID 27302656

IUPAC(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C24H20FNO5/c1-14-8-9-16(12-19(14)25)22(27)20-21(15-5-3-6-17(11-15)30-2)26(24(29)23(20)28)13-18-7-4-10-31-18/h3-12,21,27H,13H2,1-2H3/t21-/m0/s1
InChIKeyRQZDHVYTKPOSGU-NRFANRHFSA-N
MW421.42 g/mol
LogP4.36
Rot. Bonds5

About (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 27302656) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID27302656
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C24H20FNO5/c1-14-8-9-16(12-19(14)25)22(27)20-21(15-5-3-6-17(11-15)30-2)26(24(29)23(20)28)13-18-7-4-10-31-18/h3-12,21,27H,13H2,1-2H3/t21-/m0/s1
InChIKeyRQZDHVYTKPOSGU-NRFANRHFSA-N
XLogP4.36
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.36
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'}

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Related Compounds

(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 7120086
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7082493
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7074297
methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41102914
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40612924
5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3861306
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613422
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 74635137
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 27302656) is (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc([C@H]2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)c1.
What is the InChIKey of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RQZDHVYTKPOSGU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-14-8-9-16(12-19(14)25)22(27)20-21(15-5-3-6-17(11-15)30-2)26(24(29)23(20)28)13-18-7-4-10-31-18/h3-12,21,27H,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 421.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27302656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).