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

C19H15BrF2N2O4 — CID 43029272

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2cc(F)ccc2F)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C19H15BrF2N2O4/c1-19(12-7-11(21)2-3-14(12)22)17(25)24(18(26)23-19)9-10-6-15-16(8-13(10)20)28-5-4-27-15/h2-3,6-8H,4-5,9H2,1H3,(H,23,26)
InChIKeyIHHLUNKRMPZEJS-UHFFFAOYSA-N
MW453.24 g/mol
LogP3.47
Rot. Bonds3

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 43029272) has the molecular formula C19H15BrF2N2O4 and a molecular weight of 453.24 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID43029272
Molecular FormulaC19H15BrF2N2O4
Molecular Weight453.24 g/mol
Exact Mass452.02
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2cc(F)ccc2F)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C19H15BrF2N2O4/c1-19(12-7-11(21)2-3-14(12)22)17(25)24(18(26)23-19)9-10-6-15-16(8-13(10)20)28-5-4-27-15/h2-3,6-8H,4-5,9H2,1H3,(H,23,26)
InChIKeyIHHLUNKRMPZEJS-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 53.47
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-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione (CID 43029272) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione is CC1(c2cc(F)ccc2F)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-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is IHHLUNKRMPZEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O4/c1-19(12-7-11(21)2-3-14(12)22)17(25)24(18(26)23-19)9-10-6-15-16(8-13(10)20)28-5-4-27-15/h2-3,6-8H,4-5,9H2,1H3,(H,23,26).
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 453.24 g/mol, XLogP of 3.47, 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-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 43029272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).