6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole

C17H14BrNO2 — CID 23025812

IUPAC6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole
SMILESBrc1ccc2nc(-c3cccc(OCC4CC4)c3)oc2c1
InChIInChI=1S/C17H14BrNO2/c18-13-6-7-15-16(9-13)21-17(19-15)12-2-1-3-14(8-12)20-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2
InChIKeyCXDNWRGABUODSB-UHFFFAOYSA-N
MW344.21 g/mol
LogP5.05
Rot. Bonds4

About 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole

6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole (PubChem CID 23025812) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole
PubChem CID23025812
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole
SMILESBrc1ccc2nc(-c3cccc(OCC4CC4)c3)oc2c1
InChIInChI=1S/C17H14BrNO2/c18-13-6-7-15-16(9-13)21-17(19-15)12-2-1-3-14(8-12)20-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2
InChIKeyCXDNWRGABUODSB-UHFFFAOYSA-N
XLogP5.05
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.21
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-(3-ethoxyphenyl)-1,3-benzoxazole
CID 23025986
N-[1-[2-[3-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472862
N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472842
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
3-(6-bromo-1,3-benzoxazol-2-yl)benzamide
CID 23025706
2-[3-(2-methoxyethoxy)phenyl]-6-phenyl-1,3-benzoxazole
CID 23025912
3-bromo-6-(cyclopropylmethoxy)phenanthrene
CID 86614878
2-(3-ethoxyphenyl)-6-(furan-2-yl)-1,3-benzoxazole
CID 23026024
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 56772328

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole (CID 23025812) is 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole is Brc1ccc2nc(-c3cccc(OCC4CC4)c3)oc2c1.
What is the InChIKey of 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole?
The InChIKey is CXDNWRGABUODSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-13-6-7-15-16(9-13)21-17(19-15)12-2-1-3-14(8-12)20-10-11-4-5-11/h1-3,6-9,11H,4-5,10H2.
What are the key properties of 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole?
6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole has a molecular weight of 344.21 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 23025812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).