methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate

C25H20FN3O6 — CID 126219256

IUPACmethyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c1
InChIInChI=1S/C25H20FN3O6/c1-14-7-8-15(24(32)34-2)11-17(14)21-10-9-16(35-21)12-20-23(31)29(25(33)28-20)13-22(30)27-19-6-4-3-5-18(19)26/h3-12H,13H2,1-2H3,(H,27,30)(H,28,33)/b20-12+
InChIKeySARXYEFJSOTZKH-UDWIEESQSA-N
MW477.45 g/mol
LogP3.71
Rot. Bonds6

About methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate

methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 126219256) has the molecular formula C25H20FN3O6 and a molecular weight of 477.45 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate
PubChem CID126219256
Molecular FormulaC25H20FN3O6
Molecular Weight477.45 g/mol
Exact Mass477.13
IUPAC Namemethyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c1
InChIInChI=1S/C25H20FN3O6/c1-14-7-8-15(24(32)34-2)11-17(14)21-10-9-16(35-21)12-20-23(31)29(25(33)28-20)13-22(30)27-19-6-4-3-5-18(19)26/h3-12H,13H2,1-2H3,(H,27,30)(H,28,33)/b20-12+
InChIKeySARXYEFJSOTZKH-UDWIEESQSA-N
XLogP3.71
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate with MolForge

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Related Compounds

3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3618111
4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5042735
4-methyl-3-[5-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126111574
2-[(4Z)-4-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126246679
methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126239249
2-[(4E)-2,5-dioxo-4-[(5-piperidin-1-ylfuran-2-yl)methylidene]imidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126221060
methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126242906
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126223490
methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126253248
2-[(4E)-4-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 2301163
2-[(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126217558
methyl 2-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126215807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate (CID 126219256) is methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)c1.
What is the InChIKey of methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The InChIKey is SARXYEFJSOTZKH-UDWIEESQSA-N. The full InChI is InChI=1S/C25H20FN3O6/c1-14-7-8-15(24(32)34-2)11-17(14)21-10-9-16(35-21)12-20-23(31)29(25(33)28-20)13-22(30)27-19-6-4-3-5-18(19)26/h3-12H,13H2,1-2H3,(H,27,30)(H,28,33)/b20-12+.
What are the key properties of methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 477.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 126219256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).