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

C20H18BrFN2O4 — CID 42983843

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESCCC1(c2ccc(F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C20H18BrFN2O4/c1-2-20(13-3-5-14(22)6-4-13)18(25)24(19(26)23-20)11-12-9-16-17(10-15(12)21)28-8-7-27-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,26)
InChIKeyOYRXNPOMYNLIFE-UHFFFAOYSA-N
MW449.28 g/mol
LogP3.72
Rot. Bonds4

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione (PubChem CID 42983843) has the molecular formula C20H18BrFN2O4 and a molecular weight of 449.28 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
PubChem CID42983843
Molecular FormulaC20H18BrFN2O4
Molecular Weight449.28 g/mol
Exact Mass448.04
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
SMILESCCC1(c2ccc(F)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C20H18BrFN2O4/c1-2-20(13-3-5-14(22)6-4-13)18(25)24(19(26)23-20)11-12-9-16-17(10-15(12)21)28-8-7-27-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,26)
InChIKeyOYRXNPOMYNLIFE-UHFFFAOYSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.72
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-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione (CID 42983843) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione is CCC1(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-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione?
The InChIKey is OYRXNPOMYNLIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O4/c1-2-20(13-3-5-14(22)6-4-13)18(25)24(19(26)23-20)11-12-9-16-17(10-15(12)21)28-8-7-27-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,26).
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione has a molecular weight of 449.28 g/mol, XLogP of 3.72, 4 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-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42983843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).