methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C21H20FN3O5 — CID 6289739

IUPACmethyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCCC4)cc3F)C2=O)o1
InChIInChI=1S/C21H20FN3O5/c1-29-20(27)18-7-6-15(30-18)12-25-19(26)17(23-21(25)28)10-13-4-5-14(11-16(13)22)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,28)/b17-10-
InChIKeyMJRWOUXMJDDMQK-YVLHZVERSA-N
MW413.41 g/mol
LogP2.90
Rot. Bonds5

About methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 6289739) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID6289739
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Namemethyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCCC4)cc3F)C2=O)o1
InChIInChI=1S/C21H20FN3O5/c1-29-20(27)18-7-6-15(30-18)12-25-19(26)17(23-21(25)28)10-13-4-5-14(11-16(13)22)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,28)/b17-10-
InChIKeyMJRWOUXMJDDMQK-YVLHZVERSA-N
XLogP2.90
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3510357
methyl 2-[4-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3292515
methyl 5-[[4-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4311367
methyl 5-[[(4Z)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402544
methyl 5-[[(4Z)-4-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549962
methyl 5-[[(4Z)-4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550237
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484
methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3720265
methyl 5-[[(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124554268
methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281480
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
methyl 5-[[(4Z)-4-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403693

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 6289739) is methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCCC4)cc3F)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is MJRWOUXMJDDMQK-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-29-20(27)18-7-6-15(30-18)12-25-19(26)17(23-21(25)28)10-13-4-5-14(11-16(13)22)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,28)/b17-10-.
What are the key properties of methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6289739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).