(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C21H17BrFN3O5 — CID 55510977

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H17BrFN3O5/c1-3-30-16-9-12(10-24)8-15(22)18(16)31-17(27)11-26-19(28)21(2,25-20(26)29)13-4-6-14(23)7-5-13/h4-9H,3,11H2,1-2H3,(H,25,29)
InChIKeySYGFZDUKGXXFRI-UHFFFAOYSA-N
MW490.29 g/mol
LogP3.23
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 55510977) has the molecular formula C21H17BrFN3O5 and a molecular weight of 490.29 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID55510977
Molecular FormulaC21H17BrFN3O5
Molecular Weight490.29 g/mol
Exact Mass489.03
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H17BrFN3O5/c1-3-30-16-9-12(10-24)8-15(22)18(16)31-17(27)11-26-19(28)21(2,25-20(26)29)13-4-6-14(23)7-5-13/h4-9H,3,11H2,1-2H3,(H,25,29)
InChIKeySYGFZDUKGXXFRI-UHFFFAOYSA-N
XLogP3.23
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55511616
N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 46633986
(4-chloro-2-methylphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55510612
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410
(5S)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 52529593
2-(4-fluorophenoxy)ethyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708214
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 18099222
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
(2,4,6-trichlorophenyl) 2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55335215
N-[2-(4-fluorophenoxy)ethyl]-2-[(4S)-4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 32762583

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 55510977) is (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCOc1cc(C#N)cc(Br)c1OC(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is SYGFZDUKGXXFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O5/c1-3-30-16-9-12(10-24)8-15(22)18(16)31-17(27)11-26-19(28)21(2,25-20(26)29)13-4-6-14(23)7-5-13/h4-9H,3,11H2,1-2H3,(H,25,29).
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 490.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 55510977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).