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

C18H23BrN2O4 — CID 42982664

IUPAC3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione
SMILESCCCC1(CCC)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C18H23BrN2O4/c1-3-5-18(6-4-2)16(22)21(17(23)20-18)11-12-9-14-15(10-13(12)19)25-8-7-24-14/h9-10H,3-8,11H2,1-2H3,(H,20,23)
InChIKeySTHONWZTVDZKGN-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.61
Rot. Bonds6

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

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione (PubChem CID 42982664) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione
PubChem CID42982664
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione
SMILESCCCC1(CCC)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O
InChIInChI=1S/C18H23BrN2O4/c1-3-5-18(6-4-2)16(22)21(17(23)20-18)11-12-9-14-15(10-13(12)19)25-8-7-24-14/h9-10H,3-8,11H2,1-2H3,(H,20,23)
InChIKeySTHONWZTVDZKGN-UHFFFAOYSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.61
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]-5,5-dipropylimidazolidine-2,4-dione?
The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione (CID 42982664) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione is CCCC1(CCC)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]-5,5-dipropylimidazolidine-2,4-dione?
The InChIKey is STHONWZTVDZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-3-5-18(6-4-2)16(22)21(17(23)20-18)11-12-9-14-15(10-13(12)19)25-8-7-24-14/h9-10H,3-8,11H2,1-2H3,(H,20,23).
What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione?
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione has a molecular weight of 411.30 g/mol, XLogP of 3.61, 6 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]-5,5-dipropylimidazolidine-2,4-dione is sourced from PubChem (CID 42982664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).