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

C22H21FN2O6 — CID 1308213

IUPACethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C22H21FN2O6/c1-3-30-20(26)13-31-18-9-6-15(11-19(18)29-2)10-17-21(27)25(22(28)24-17)12-14-4-7-16(23)8-5-14/h4-11H,3,12-13H2,1-2H3,(H,24,28)/b17-10+
InChIKeyOWYSEPOHFUZZSA-LICLKQGHSA-N
MW428.42 g/mol
LogP2.87
Rot. Bonds8

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

ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 1308213) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID1308213
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Nameethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C22H21FN2O6/c1-3-30-20(26)13-31-18-9-6-15(11-19(18)29-2)10-17-21(27)25(22(28)24-17)12-14-4-7-16(23)8-5-14/h4-11H,3,12-13H2,1-2H3,(H,24,28)/b17-10+
InChIKeyOWYSEPOHFUZZSA-LICLKQGHSA-N
XLogP2.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 22779333
ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068
methyl 2-[2-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248533
ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 126021120
(2R)-2-[4-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 7325161
(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 26364975
(5E)-3-[(4-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 750602
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126020712
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 1021341
3-[(4-fluorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5198062
3-benzyl-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 3879997
2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 171983871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 1308213) is ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is OWYSEPOHFUZZSA-LICLKQGHSA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-3-30-20(26)13-31-18-9-6-15(11-19(18)29-2)10-17-21(27)25(22(28)24-17)12-14-4-7-16(23)8-5-14/h4-11H,3,12-13H2,1-2H3,(H,24,28)/b17-10+.
What are the key properties of ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 428.42 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 1308213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).