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

C25H22FNO5 — CID 108608372

IUPAC(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccco2)cc1
InChIInChI=1S/C25H22FNO5/c1-3-31-18-9-6-16(7-10-18)14-27-22(20-5-4-12-32-20)21(24(29)25(27)30)23(28)17-8-11-19(26)15(2)13-17/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyIMZSOHBBNPMNPQ-LNVKXUELSA-N
MW435.45 g/mol
LogP4.75
Rot. Bonds6

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

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608372) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108608372
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccco2)cc1
InChIInChI=1S/C25H22FNO5/c1-3-31-18-9-6-16(7-10-18)14-27-22(20-5-4-12-32-20)21(24(29)25(27)30)23(28)17-8-11-19(26)15(2)13-17/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyIMZSOHBBNPMNPQ-LNVKXUELSA-N
XLogP4.75
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.75
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)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689288
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108608367
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608340
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656096
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108655875
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657393
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608381
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608538
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656807
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649368
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1082476

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608372) is (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IMZSOHBBNPMNPQ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-3-31-18-9-6-16(7-10-18)14-27-22(20-5-4-12-32-20)21(24(29)25(27)30)23(28)17-8-11-19(26)15(2)13-17/h4-13,22,28H,3,14H2,1-2H3/b23-21-.
What are the key properties of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 435.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).