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

C21H16FNO5 — CID 7164360

IUPAC(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1F
InChIInChI=1S/C21H16FNO5/c1-12-6-7-13(10-15(12)22)19(24)17-18(16-5-3-9-28-16)23(21(26)20(17)25)11-14-4-2-8-27-14/h2-10,18,24H,11H2,1H3/t18-/m0/s1
InChIKeyITIFVWCQIGKYHW-SFHVURJKSA-N
MW381.36 g/mol
LogP3.94
Rot. Bonds4

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

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 7164360) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID7164360
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1F
InChIInChI=1S/C21H16FNO5/c1-12-6-7-13(10-15(12)22)19(24)17-18(16-5-3-9-28-16)23(21(26)20(17)25)11-14-4-2-8-27-14/h2-10,18,24H,11H2,1H3/t18-/m0/s1
InChIKeyITIFVWCQIGKYHW-SFHVURJKSA-N
XLogP3.94
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.94
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

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40612924
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 7016936
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 7120086
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27302457
methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41102914
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 27302656
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639892
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4524091
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657393
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651421

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 7164360) is (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1F.
What is the InChIKey of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ITIFVWCQIGKYHW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16FNO5/c1-12-6-7-13(10-15(12)22)19(24)17-18(16-5-3-9-28-16)23(21(26)20(17)25)11-14-4-2-8-27-14/h2-10,18,24H,11H2,1H3/t18-/m0/s1.
What are the key properties of (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 381.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7164360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).