4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol

C21H14FNO3 — CID 174507809

IUPAC4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol
SMILESC=Cc1cc(-c2ccc(O)cc2)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIInChI=1S/C21H14FNO3/c1-2-12-9-15(13-3-6-16(24)7-4-13)11-18-20(12)26-21(23-18)14-5-8-19(25)17(22)10-14/h2-11,24-25H,1H2
InChIKeyBGJWDHWOBHNWDH-UHFFFAOYSA-N
MW347.35 g/mol
LogP5.36
Rot. Bonds3

About 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol

4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol (PubChem CID 174507809) has the molecular formula C21H14FNO3 and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol
PubChem CID174507809
Molecular FormulaC21H14FNO3
Molecular Weight347.35 g/mol
Exact Mass347.10
IUPAC Name4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol
SMILESC=Cc1cc(-c2ccc(O)cc2)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIInChI=1S/C21H14FNO3/c1-2-12-9-15(13-3-6-16(24)7-4-13)11-18-20(12)26-21(23-18)14-5-8-19(25)17(22)10-14/h2-11,24-25H,1H2
InChIKeyBGJWDHWOBHNWDH-UHFFFAOYSA-N
XLogP5.36
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.35
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol?
The IUPAC name of 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol (CID 174507809) is 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol.
What is the SMILES notation for 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol?
The canonical SMILES for 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol is C=Cc1cc(-c2ccc(O)cc2)cc2nc(-c3ccc(O)c(F)c3)oc12.
What is the InChIKey of 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol?
The InChIKey is BGJWDHWOBHNWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO3/c1-2-12-9-15(13-3-6-16(24)7-4-13)11-18-20(12)26-21(23-18)14-5-8-19(25)17(22)10-14/h2-11,24-25H,1H2.
What are the key properties of 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol?
4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol has a molecular weight of 347.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol is sourced from PubChem (CID 174507809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).