(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate

C20H16BrNO5 — CID 55449313

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESO=C(Cc1coc(-c2ccccc2)n1)OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H16BrNO5/c21-16-10-18-17(24-6-7-25-18)8-14(16)11-26-19(23)9-15-12-27-20(22-15)13-4-2-1-3-5-13/h1-5,8,10,12H,6-7,9,11H2
InChIKeyACDAZMXDEYWHBK-UHFFFAOYSA-N
MW430.25 g/mol
LogP4.16
Rot. Bonds5

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate (PubChem CID 55449313) has the molecular formula C20H16BrNO5 and a molecular weight of 430.25 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
PubChem CID55449313
Molecular FormulaC20H16BrNO5
Molecular Weight430.25 g/mol
Exact Mass429.02
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESO=C(Cc1coc(-c2ccccc2)n1)OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H16BrNO5/c21-16-10-18-17(24-6-7-25-18)8-14(16)11-26-19(23)9-15-12-27-20(22-15)13-4-2-1-3-5-13/h1-5,8,10,12H,6-7,9,11H2
InChIKeyACDAZMXDEYWHBK-UHFFFAOYSA-N
XLogP4.16
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449171
ethyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 15567335
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449308
(4-pyrazol-1-ylphenyl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55447938
3-(4-chlorophenoxy)propyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55568894
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449429
(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194096
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55580756
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55459622
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449311

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate (CID 55449313) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate is O=C(Cc1coc(-c2ccccc2)n1)OCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The InChIKey is ACDAZMXDEYWHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO5/c21-16-10-18-17(24-6-7-25-18)8-14(16)11-26-19(23)9-15-12-27-20(22-15)13-4-2-1-3-5-13/h1-5,8,10,12H,6-7,9,11H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate has a molecular weight of 430.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 55449313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).