(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C21H19FN2O6 — CID 26364975

IUPAC(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C21H19FN2O6/c1-12(20(26)27)30-17-8-5-14(10-18(17)29-2)9-16-19(25)24(21(28)23-16)11-13-3-6-15(22)7-4-13/h3-10,12H,11H2,1-2H3,(H,23,28)(H,26,27)/b16-9+/t12-/m1/s1
InChIKeyJMWVSLIFJDMESY-GFQQVXNGSA-N
MW414.39 g/mol
LogP2.78
Rot. Bonds7

About (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 26364975) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID26364975
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Name(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C21H19FN2O6/c1-12(20(26)27)30-17-8-5-14(10-18(17)29-2)9-16-19(25)24(21(28)23-16)11-13-3-6-15(22)7-4-13/h3-10,12H,11H2,1-2H3,(H,23,28)(H,26,27)/b16-9+/t12-/m1/s1
InChIKeyJMWVSLIFJDMESY-GFQQVXNGSA-N
XLogP2.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-2-[4-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 7325161
2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 171983871
ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1308213
(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
(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126016097
3-[(4-fluorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5198062
methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4317774
methyl 2-[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 22779333
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
(5E)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126212656
3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 26364975) is (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is JMWVSLIFJDMESY-GFQQVXNGSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-12(20(26)27)30-17-8-5-14(10-18(17)29-2)9-16-19(25)24(21(28)23-16)11-13-3-6-15(22)7-4-13/h3-10,12H,11H2,1-2H3,(H,23,28)(H,26,27)/b16-9+/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 414.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 26364975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).