4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid

C21H14FNO6 — CID 11257945

IUPAC4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid
SMILESCC(=O)N1c2cc(F)c(O)cc2Oc2cc(O)c(-c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H14FNO6/c1-10(24)23-15-6-13(11-2-4-12(5-3-11)21(27)28)17(25)8-19(15)29-20-9-18(26)14(22)7-16(20)23/h2-9,25-26H,1H3,(H,27,28)
InChIKeyBEVASIACGSQRAZ-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.39
Rot. Bonds2

About 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid

4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid (PubChem CID 11257945) has the molecular formula C21H14FNO6 and a molecular weight of 395.34 g/mol. Its IUPAC name is 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid
PubChem CID11257945
Molecular FormulaC21H14FNO6
Molecular Weight395.34 g/mol
Exact Mass395.08
IUPAC Name4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid
SMILESCC(=O)N1c2cc(F)c(O)cc2Oc2cc(O)c(-c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H14FNO6/c1-10(24)23-15-6-13(11-2-4-12(5-3-11)21(27)28)17(25)8-19(15)29-20-9-18(26)14(22)7-16(20)23/h2-9,25-26H,1H3,(H,27,28)
InChIKeyBEVASIACGSQRAZ-UHFFFAOYSA-N
XLogP4.39
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid?
The IUPAC name of 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid (CID 11257945) is 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid?
The canonical SMILES for 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid is CC(=O)N1c2cc(F)c(O)cc2Oc2cc(O)c(-c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid?
The InChIKey is BEVASIACGSQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO6/c1-10(24)23-15-6-13(11-2-4-12(5-3-11)21(27)28)17(25)8-19(15)29-20-9-18(26)14(22)7-16(20)23/h2-9,25-26H,1H3,(H,27,28).
What are the key properties of 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid?
4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid has a molecular weight of 395.34 g/mol, XLogP of 4.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid is sourced from PubChem (CID 11257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).