4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol

C25H15F4NO3 — CID 171073500

IUPAC4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol
SMILESCN1c2cc(-c3cc(F)c(O)c(F)c3)ccc2Oc2ccc(-c3cc(F)c(O)c(F)c3)cc21
InChIInChI=1S/C25H15F4NO3/c1-30-20-10-12(14-6-16(26)24(31)17(27)7-14)2-4-22(20)33-23-5-3-13(11-21(23)30)15-8-18(28)25(32)19(29)9-15/h2-11,31-32H,1H3
InChIKeyWBYXLZJJOAQRJN-UHFFFAOYSA-N
MW453.39 g/mol
LogP6.86
Rot. Bonds2

About 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol

4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol (PubChem CID 171073500) has the molecular formula C25H15F4NO3 and a molecular weight of 453.39 g/mol. Its IUPAC name is 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol
PubChem CID171073500
Molecular FormulaC25H15F4NO3
Molecular Weight453.39 g/mol
Exact Mass453.10
IUPAC Name4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol
SMILESCN1c2cc(-c3cc(F)c(O)c(F)c3)ccc2Oc2ccc(-c3cc(F)c(O)c(F)c3)cc21
InChIInChI=1S/C25H15F4NO3/c1-30-20-10-12(14-6-16(26)24(31)17(27)7-14)2-4-22(20)33-23-5-3-13(11-21(23)30)15-8-18(28)25(32)19(29)9-15/h2-11,31-32H,1H3
InChIKeyWBYXLZJJOAQRJN-UHFFFAOYSA-N
XLogP6.86
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol?
The IUPAC name of 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol (CID 171073500) is 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol.
What is the SMILES notation for 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol?
The canonical SMILES for 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol is CN1c2cc(-c3cc(F)c(O)c(F)c3)ccc2Oc2ccc(-c3cc(F)c(O)c(F)c3)cc21.
What is the InChIKey of 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol?
The InChIKey is WBYXLZJJOAQRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4NO3/c1-30-20-10-12(14-6-16(26)24(31)17(27)7-14)2-4-22(20)33-23-5-3-13(11-21(23)30)15-8-18(28)25(32)19(29)9-15/h2-11,31-32H,1H3.
What are the key properties of 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol?
4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol has a molecular weight of 453.39 g/mol, XLogP of 6.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,5-difluoro-4-hydroxyphenyl)-10-methylphenoxazin-2-yl]-2,6-difluorophenol is sourced from PubChem (CID 171073500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).