(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C17H20BrFN2O4 — CID 9487016

IUPAC(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)OCc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H20BrFN2O4/c1-3-4-7-17(2)15(23)21(16(24)20-17)9-14(22)25-10-11-5-6-12(18)8-13(11)19/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,20,24)/t17-/m1/s1
InChIKeyNXEFHQNBLWOFBV-QGZVFWFLSA-N
MW415.26 g/mol
LogP3.13
Rot. Bonds7

About (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9487016) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9487016
Molecular FormulaC17H20BrFN2O4
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)OCc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H20BrFN2O4/c1-3-4-7-17(2)15(23)21(16(24)20-17)9-14(22)25-10-11-5-6-12(18)8-13(11)19/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,20,24)/t17-/m1/s1
InChIKeyNXEFHQNBLWOFBV-QGZVFWFLSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439
(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41153495
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487111
3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 147336458
(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9485771
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9485844
(5S)-5-butyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8522288
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486359
[2-(4-bromophenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794129
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571771
(6-bromonaphthalen-2-yl) 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 97026000
(2-fluorophenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708875

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 9487016) is (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@@]1(C)NC(=O)N(CC(=O)OCc2ccc(Br)cc2F)C1=O.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is NXEFHQNBLWOFBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-3-4-7-17(2)15(23)21(16(24)20-17)9-14(22)25-10-11-5-6-12(18)8-13(11)19/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,20,24)/t17-/m1/s1.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 415.26 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9487016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).