3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione

C19H16BrFN2O4 — CID 24520311

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C19H16BrFN2O4/c1-19(12-2-4-13(21)5-3-12)17(24)23(18(25)22-19)10-11-8-15-16(9-14(11)20)27-7-6-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
InChIKeyNUTXLIHBILWHEW-UHFFFAOYSA-N
MW435.25 g/mol
LogP3.33
Rot. Bonds3

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 24520311) has the molecular formula C19H16BrFN2O4 and a molecular weight of 435.25 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID24520311
Molecular FormulaC19H16BrFN2O4
Molecular Weight435.25 g/mol
Exact Mass434.03
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C19H16BrFN2O4/c1-19(12-2-4-13(21)5-3-12)17(24)23(18(25)22-19)10-11-8-15-16(9-14(11)20)27-7-6-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
InChIKeyNUTXLIHBILWHEW-UHFFFAOYSA-N
XLogP3.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione (CID 24520311) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione is CC1(c2ccc(F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O.
What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is NUTXLIHBILWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4/c1-19(12-2-4-13(21)5-3-12)17(24)23(18(25)22-19)10-11-8-15-16(9-14(11)20)27-7-6-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,22,25).
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 435.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 24520311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).