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

C20H15FI2N2O5 — CID 126109679

IUPACmethyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I
InChIInChI=1S/C20H15FI2N2O5/c1-29-17(26)10-30-18-14(22)6-11(7-15(18)23)8-16-19(27)25(20(28)24-16)9-12-4-2-3-5-13(12)21/h2-8H,9-10H2,1H3,(H,24,28)/b16-8+
InChIKeyGRDNHRQZWWJWNO-LZYBPNLTSA-N
MW636.16 g/mol
LogP3.68
Rot. Bonds6

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

methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate (PubChem CID 126109679) has the molecular formula C20H15FI2N2O5 and a molecular weight of 636.16 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
PubChem CID126109679
Molecular FormulaC20H15FI2N2O5
Molecular Weight636.16 g/mol
Exact Mass635.91
IUPAC Namemethyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I
InChIInChI=1S/C20H15FI2N2O5/c1-29-17(26)10-30-18-14(22)6-11(7-15(18)23)8-16-19(27)25(20(28)24-16)9-12-4-2-3-5-13(12)21/h2-8H,9-10H2,1H3,(H,24,28)/b16-8+
InChIKeyGRDNHRQZWWJWNO-LZYBPNLTSA-N
XLogP3.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126077167
(5E)-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126103849
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126069916
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
methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124664242
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126237843
methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 124601411
2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126071018
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 900298
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate (CID 126109679) is methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I.
What is the InChIKey of methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?
The InChIKey is GRDNHRQZWWJWNO-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H15FI2N2O5/c1-29-17(26)10-30-18-14(22)6-11(7-15(18)23)8-16-19(27)25(20(28)24-16)9-12-4-2-3-5-13(12)21/h2-8H,9-10H2,1H3,(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]-2,6-diiodophenoxy]acetate?
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 636.16 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126109679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).