(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H22FNO5 — CID 108657433

IUPAC(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1/C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccco1
InChIInChI=1S/C25H22FNO5/c1-14-6-7-15(2)16(11-14)13-27-22(20-5-4-10-32-20)21(24(29)25(27)30)23(28)18-12-17(26)8-9-19(18)31-3/h4-12,22,28H,13H2,1-3H3/b23-21-
InChIKeyARSUJJKOZGDAOL-LNVKXUELSA-N
MW435.45 g/mol
LogP4.67
Rot. Bonds5

About (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108657433) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108657433
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1/C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccco1
InChIInChI=1S/C25H22FNO5/c1-14-6-7-15(2)16(11-14)13-27-22(20-5-4-10-32-20)21(24(29)25(27)30)23(28)18-12-17(26)8-9-19(18)31-3/h4-12,22,28H,13H2,1-3H3/b23-21-
InChIKeyARSUJJKOZGDAOL-LNVKXUELSA-N
XLogP4.67
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.67
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

(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657376
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657374
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657393
(4Z)-1-(2,5-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655772
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608381
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594363
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719546
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655994
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108656219
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655388
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108656678
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583332

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108657433) is (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1/C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccco1.
What is the InChIKey of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ARSUJJKOZGDAOL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-14-6-7-15(2)16(11-14)13-27-22(20-5-4-10-32-20)21(24(29)25(27)30)23(28)18-12-17(26)8-9-19(18)31-3/h4-12,22,28H,13H2,1-3H3/b23-21-.
What are the key properties of (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 435.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108657433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).