4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol

C14H9BrFNO4 — CID 135499837

IUPAC4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol
SMILESCOc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIInChI=1S/C14H9BrFNO4/c1-20-10-5-9(19)11(15)12-13(10)21-14(17-12)6-2-3-8(18)7(16)4-6/h2-5,18-19H,1H3
InChIKeyYLCLIYJGONIIST-UHFFFAOYSA-N
MW354.13 g/mol
LogP3.82
Rot. Bonds2

About 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol

4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol (PubChem CID 135499837) has the molecular formula C14H9BrFNO4 and a molecular weight of 354.13 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol
PubChem CID135499837
Molecular FormulaC14H9BrFNO4
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol
SMILESCOc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIInChI=1S/C14H9BrFNO4/c1-20-10-5-9(19)11(15)12-13(10)21-14(17-12)6-2-3-8(18)7(16)4-6/h2-5,18-19H,1H3
InChIKeyYLCLIYJGONIIST-UHFFFAOYSA-N
XLogP3.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol?
The IUPAC name of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol (CID 135499837) is 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol.
What is the SMILES notation for 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol?
The canonical SMILES for 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol is COc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12.
What is the InChIKey of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol?
The InChIKey is YLCLIYJGONIIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO4/c1-20-10-5-9(19)11(15)12-13(10)21-14(17-12)6-2-3-8(18)7(16)4-6/h2-5,18-19H,1H3.
What are the key properties of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol?
4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol has a molecular weight of 354.13 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol is sourced from PubChem (CID 135499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).