2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol

C20H12FNO4 — CID 136749194

IUPAC2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol
SMILESOc1c(F)cccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1
InChIInChI=1S/C20H12FNO4/c21-14-3-1-2-13(19(14)23)20-22-15-6-4-11(8-17(15)26-20)12-5-7-16-18(9-12)25-10-24-16/h1-9,23H,10H2
InChIKeyIRWDJSAHLSZIAV-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.74
Rot. Bonds2

About 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol

2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol (PubChem CID 136749194) has the molecular formula C20H12FNO4 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol
PubChem CID136749194
Molecular FormulaC20H12FNO4
Molecular Weight349.32 g/mol
Exact Mass349.08
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol
SMILESOc1c(F)cccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1
InChIInChI=1S/C20H12FNO4/c21-14-3-1-2-13(19(14)23)20-22-15-6-4-11(8-17(15)26-20)12-5-7-16-18(9-12)25-10-24-16/h1-9,23H,10H2
InChIKeyIRWDJSAHLSZIAV-UHFFFAOYSA-N
XLogP4.74
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)-1,3-benzoxazole
CID 46089152
2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 46089083
[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate
CID 46089057
2-(1,3-benzodioxol-5-yl)-6-chloro-4-(2-fluorophenyl)quinoline
CID 8966961
2-(1,3-benzodioxol-5-yl)-5-fluoro-[1,3]oxazolo[5,4-b]pyridine
CID 44555119
2-(3-fluoro-2-methylphenyl)-6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazole
CID 46089104
4-[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]phenol
CID 155757362
2-[2-fluoro-4-(3-fluoro-2-hydroxyphenyl)phenyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 137199877
6-(3-chlorophenyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazole
CID 140533892
6-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 23025909
6-(2-fluorophenyl)-2-(3-phenoxyphenyl)-1,3-benzoxazole
CID 23026117
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol (CID 136749194) is 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol is Oc1c(F)cccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol?
The InChIKey is IRWDJSAHLSZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO4/c21-14-3-1-2-13(19(14)23)20-22-15-6-4-11(8-17(15)26-20)12-5-7-16-18(9-12)25-10-24-16/h1-9,23H,10H2.
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol?
2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol has a molecular weight of 349.32 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-6-fluorophenol is sourced from PubChem (CID 136749194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).