3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid

C17H17FO4 — CID 66969772

IUPAC3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
SMILESCC[C@@H](C)Oc1cc(Oc2ccc(F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H17FO4/c1-3-11(2)21-15-8-12(17(19)20)9-16(10-15)22-14-6-4-13(18)5-7-14/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyYLBOPEFQKUKAHV-LLVKDONJSA-N
MW304.32 g/mol
LogP4.49
Rot. Bonds6

About 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid

3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid (PubChem CID 66969772) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
PubChem CID66969772
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Name3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
SMILESCC[C@@H](C)Oc1cc(Oc2ccc(F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C17H17FO4/c1-3-11(2)21-15-8-12(17(19)20)9-16(10-15)22-14-6-4-13(18)5-7-14/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyYLBOPEFQKUKAHV-LLVKDONJSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
4-butan-2-yloxybenzoic acid
CID 5132695
3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid
CID 66921251
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid
CID 143470207
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22253006
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid?
The IUPAC name of 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid (CID 66969772) is 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid.
What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid?
The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid is CC[C@@H](C)Oc1cc(Oc2ccc(F)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid?
The InChIKey is YLBOPEFQKUKAHV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17FO4/c1-3-11(2)21-15-8-12(17(19)20)9-16(10-15)22-14-6-4-13(18)5-7-14/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid?
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid has a molecular weight of 304.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid is sourced from PubChem (CID 66969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).