6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole

C20H12BrNO3 — CID 46089152

IUPAC6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole
SMILESBrc1ccccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1
InChIInChI=1S/C20H12BrNO3/c21-15-4-2-1-3-14(15)20-22-16-7-5-12(9-18(16)25-20)13-6-8-17-19(10-13)24-11-23-17/h1-10H,11H2
InChIKeyVQBLFJVDOLPSBS-UHFFFAOYSA-N
MW394.22 g/mol
LogP5.65
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole

6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole (PubChem CID 46089152) has the molecular formula C20H12BrNO3 and a molecular weight of 394.22 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole
PubChem CID46089152
Molecular FormulaC20H12BrNO3
Molecular Weight394.22 g/mol
Exact Mass393.00
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole
SMILESBrc1ccccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1
InChIInChI=1S/C20H12BrNO3/c21-15-4-2-1-3-14(15)20-22-16-7-5-12(9-18(16)25-20)13-6-8-17-19(10-13)24-11-23-17/h1-10H,11H2
InChIKeyVQBLFJVDOLPSBS-UHFFFAOYSA-N
XLogP5.65
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.22
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole (CID 46089152) is 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole is Brc1ccccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole?
The InChIKey is VQBLFJVDOLPSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO3/c21-15-4-2-1-3-14(15)20-22-16-7-5-12(9-18(16)25-20)13-6-8-17-19(10-13)24-11-23-17/h1-10H,11H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole?
6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole has a molecular weight of 394.22 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole is sourced from PubChem (CID 46089152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).