2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol

C16H14BrNO3 — CID 66460264

IUPAC2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol
SMILESCOc1ccc(Br)c(C(O)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C16H14BrNO3/c1-20-10-6-7-12(17)11(8-10)14(19)9-16-18-13-4-2-3-5-15(13)21-16/h2-8,14,19H,9H2,1H3
InChIKeyHBHXJJKGZADGOL-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.88
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol

2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol (PubChem CID 66460264) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol
PubChem CID66460264
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol
SMILESCOc1ccc(Br)c(C(O)Cc2nc3ccccc3o2)c1
InChIInChI=1S/C16H14BrNO3/c1-20-10-6-7-12(17)11(8-10)14(19)9-16-18-13-4-2-3-5-15(13)21-16/h2-8,14,19H,9H2,1H3
InChIKeyHBHXJJKGZADGOL-UHFFFAOYSA-N
XLogP3.88
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(1,3-benzoxazol-2-yl)-1-(2-methylphenyl)ethanol
CID 146169064
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
2-(1,3-benzoxazol-2-yl)-1-(3-methylphenyl)ethanol
CID 66460868
1-(2-bromo-5-methoxyphenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 105084143
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-(2-bromo-4-methoxyphenoxy)-1,3-benzoxazole
CID 104707726
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
2-(1,3-benzoxazol-2-yl)-1-(3-methylthiophen-2-yl)ethanol
CID 66461865
1-(2-bromo-5-methoxyphenyl)-2-(5-chloro-2-fluorophenyl)ethanol
CID 103053350
(6-methoxy-1,3-benzoxazol-2-yl)methanol
CID 130837155

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol (CID 66460264) is 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol is COc1ccc(Br)c(C(O)Cc2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol?
The InChIKey is HBHXJJKGZADGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-20-10-6-7-12(17)11(8-10)14(19)9-16-18-13-4-2-3-5-15(13)21-16/h2-8,14,19H,9H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol?
2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol has a molecular weight of 348.20 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(2-bromo-5-methoxyphenyl)ethanol is sourced from PubChem (CID 66460264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).