3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

C21H20BrFN2O4 — CID 147336458

IUPAC3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(CCc2ccc(O)cc2)NC(=O)N(CC(=O)Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C21H20BrFN2O4/c1-21(9-8-13-2-6-16(26)7-3-13)19(28)25(20(29)24-21)12-17(27)10-14-4-5-15(22)11-18(14)23/h2-7,11,26H,8-10,12H2,1H3,(H,24,29)
InChIKeyDCQRAEALBAGWCA-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.35
Rot. Bonds7

About 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 147336458) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
PubChem CID147336458
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Name3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(CCc2ccc(O)cc2)NC(=O)N(CC(=O)Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C21H20BrFN2O4/c1-21(9-8-13-2-6-16(26)7-3-13)19(28)25(20(29)24-21)12-17(27)10-14-4-5-15(22)11-18(14)23/h2-7,11,26H,8-10,12H2,1H3,(H,24,29)
InChIKeyDCQRAEALBAGWCA-UHFFFAOYSA-N
XLogP3.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487016
(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439
(5R)-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170756
(5S)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8507248
(5R)-5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7171016
2-[1-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]-N-(2-hydroxyethyl)acetamide
CID 152884170
N-(3-fluoro-4-methylphenyl)-2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 16544949
(5S)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8677038
N-(3,5-difluorophenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24571527
(5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170894
N-(2,4-dichlorophenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2449403
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 7639817

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (CID 147336458) is 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is CC1(CCc2ccc(O)cc2)NC(=O)N(CC(=O)Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is DCQRAEALBAGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c1-21(9-8-13-2-6-16(26)7-3-13)19(28)25(20(29)24-21)12-17(27)10-14-4-5-15(22)11-18(14)23/h2-7,11,26H,8-10,12H2,1H3,(H,24,29).
What are the key properties of 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 463.30 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]-5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 147336458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).