methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C21H18FIN2O6 — CID 126077167

IUPACmethyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C21H18FIN2O6/c1-29-17-9-12(7-15(23)19(17)31-11-18(26)30-2)8-16-20(27)25(21(28)24-16)10-13-5-3-4-6-14(13)22/h3-9H,10-11H2,1-2H3,(H,24,28)/b16-8+
InChIKeyMBLKMVJBRIFIBP-LZYBPNLTSA-N
MW540.29 g/mol
LogP3.08
Rot. Bonds7

About methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126077167) has the molecular formula C21H18FIN2O6 and a molecular weight of 540.29 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID126077167
Molecular FormulaC21H18FIN2O6
Molecular Weight540.29 g/mol
Exact Mass540.02
IUPAC Namemethyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C21H18FIN2O6/c1-29-17-9-12(7-15(23)19(17)31-11-18(26)30-2)8-16-20(27)25(21(28)24-16)10-13-5-3-4-6-14(13)22/h3-9H,10-11H2,1-2H3,(H,24,28)/b16-8+
InChIKeyMBLKMVJBRIFIBP-LZYBPNLTSA-N
XLogP3.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126109679
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126237843
ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126105121
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076458
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126152278
2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126071018
methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124664242
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
(5E)-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126103849
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 900298
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126069916
methyl 2-[(4E)-4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6140486

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126077167) is methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is MBLKMVJBRIFIBP-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H18FIN2O6/c1-29-17-9-12(7-15(23)19(17)31-11-18(26)30-2)8-16-20(27)25(21(28)24-16)10-13-5-3-4-6-14(13)22/h3-9H,10-11H2,1-2H3,(H,24,28)/b16-8+.
What are the key properties of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 540.29 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126077167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).