methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate

C22H20FN3O5 — CID 58553138

IUPACmethyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(N2C(=O)N(c3ccc(C#N)c(OC)c3)C(=O)C2(C)C)ccc1F
InChIInChI=1S/C22H20FN3O5/c1-22(2)20(28)25(15-6-5-13(12-24)18(11-15)30-3)21(29)26(22)16-7-8-17(23)14(9-16)10-19(27)31-4/h5-9,11H,10H2,1-4H3
InChIKeyGFBBQTZMXQDUOR-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate

methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate (PubChem CID 58553138) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
PubChem CID58553138
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Namemethyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(N2C(=O)N(c3ccc(C#N)c(OC)c3)C(=O)C2(C)C)ccc1F
InChIInChI=1S/C22H20FN3O5/c1-22(2)20(28)25(15-6-5-13(12-24)18(11-15)30-3)21(29)26(22)16-7-8-17(23)14(9-16)10-19(27)31-4/h5-9,11H,10H2,1-4H3
InChIKeyGFBBQTZMXQDUOR-UHFFFAOYSA-N
XLogP3.17
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate (CID 58553138) is methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate is COC(=O)Cc1cc(N2C(=O)N(c3ccc(C#N)c(OC)c3)C(=O)C2(C)C)ccc1F.
What is the InChIKey of methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate?
The InChIKey is GFBBQTZMXQDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-22(2)20(28)25(15-6-5-13(12-24)18(11-15)30-3)21(29)26(22)16-7-8-17(23)14(9-16)10-19(27)31-4/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate?
methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate has a molecular weight of 425.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate is sourced from PubChem (CID 58553138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).