4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol

C21H14BrFN2O3 — CID 1085266

IUPAC4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1O
InChIInChI=1S/C21H14BrFN2O3/c1-27-19-9-13(22)8-12(20(19)26)11-24-14-6-7-18-17(10-14)25-21(28-18)15-4-2-3-5-16(15)23/h2-11,26H,1H3/b24-11+
InChIKeyDOXSPKCVVIJEHS-BHGWPJFGSA-N
MW441.26 g/mol
LogP5.86
Rot. Bonds4

About 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol

4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol (PubChem CID 1085266) has the molecular formula C21H14BrFN2O3 and a molecular weight of 441.26 g/mol. Its IUPAC name is 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
PubChem CID1085266
Molecular FormulaC21H14BrFN2O3
Molecular Weight441.26 g/mol
Exact Mass440.02
IUPAC Name4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1O
InChIInChI=1S/C21H14BrFN2O3/c1-27-19-9-13(22)8-12(20(19)26)11-24-14-6-7-18-17(10-14)25-21(28-18)15-4-2-3-5-16(15)23/h2-11,26H,1H3/b24-11+
InChIKeyDOXSPKCVVIJEHS-BHGWPJFGSA-N
XLogP5.86
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol (CID 1085266) is 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol is COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1O.
What is the InChIKey of 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is DOXSPKCVVIJEHS-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14BrFN2O3/c1-27-19-9-13(22)8-12(20(19)26)11-24-14-6-7-18-17(10-14)25-21(28-18)15-4-2-3-5-16(15)23/h2-11,26H,1H3/b24-11+.
What are the key properties of 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 441.26 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 1085266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).