(5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

C20H20BrNO6 — CID 26415844

IUPAC(5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1
InChIInChI=1S/C20H20BrNO6/c1-23-12-6-4-11(5-7-12)15-9-13(28-22-15)8-14-16(21)18(25-3)20-19(17(14)24-2)26-10-27-20/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyNRNQJRODYBTXSE-CYBMUJFWSA-N
MW450.29 g/mol
LogP3.94
Rot. Bonds6

About (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

(5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 26415844) has the molecular formula C20H20BrNO6 and a molecular weight of 450.29 g/mol. Its IUPAC name is (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID26415844
Molecular FormulaC20H20BrNO6
Molecular Weight450.29 g/mol
Exact Mass449.05
IUPAC Name(5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1
InChIInChI=1S/C20H20BrNO6/c1-23-12-6-4-11(5-7-12)15-9-13(28-22-15)8-14-16(21)18(25-3)20-19(17(14)24-2)26-10-27-20/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyNRNQJRODYBTXSE-CYBMUJFWSA-N
XLogP3.94
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole (CID 26415844) is (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole is COc1ccc(C2=NO[C@H](Cc3c(Br)c(OC)c4c(c3OC)OCO4)C2)cc1.
What is the InChIKey of (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is NRNQJRODYBTXSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20BrNO6/c1-23-12-6-4-11(5-7-12)15-9-13(28-22-15)8-14-16(21)18(25-3)20-19(17(14)24-2)26-10-27-20/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
(5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 450.29 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(6-bromo-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 26415844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).