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

C23H17BrFNO5 — CID 44615540

IUPAC(4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)cc1F
InChIInChI=1S/C23H17BrFNO5/c1-30-18-8-7-14(11-17(18)25)21(27)19-20(13-4-2-5-15(24)10-13)26(23(29)22(19)28)12-16-6-3-9-31-16/h2-11,20,27H,12H2,1H3/b21-19-
InChIKeyTXVGOCCANNAKGU-VZCXRCSSSA-N
MW486.29 g/mol
LogP4.81
Rot. Bonds5

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

(4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 44615540) has the molecular formula C23H17BrFNO5 and a molecular weight of 486.29 g/mol. Its IUPAC name is (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID44615540
Molecular FormulaC23H17BrFNO5
Molecular Weight486.29 g/mol
Exact Mass485.03
IUPAC Name(4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)cc1F
InChIInChI=1S/C23H17BrFNO5/c1-30-18-8-7-14(11-17(18)25)21(27)19-20(13-4-2-5-15(24)10-13)26(23(29)22(19)28)12-16-6-3-9-31-16/h2-11,20,27H,12H2,1H3/b21-19-
InChIKeyTXVGOCCANNAKGU-VZCXRCSSSA-N
XLogP4.81
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 54.81
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

4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 74635137
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 74635171
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 45125268
(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 27303441
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 74635125
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 27302656
(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 44615539
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639908
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-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 7120086
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639859

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 44615540) is (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)cc1F.
What is the InChIKey of (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is TXVGOCCANNAKGU-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H17BrFNO5/c1-30-18-8-7-14(11-17(18)25)21(27)19-20(13-4-2-5-15(24)10-13)26(23(29)22(19)28)12-16-6-3-9-31-16/h2-11,20,27H,12H2,1H3/b21-19-.
What are the key properties of (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 486.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).