3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid

C17H17FO4 — CID 58780880

IUPAC3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(COc2ccccc2F)cc(C(=O)O)c1
InChIInChI=1S/C17H17FO4/c1-11(2)22-14-8-12(7-13(9-14)17(19)20)10-21-16-6-4-3-5-15(16)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyXTXFJAAWZXTKMN-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.89
Rot. Bonds6

About 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid

3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid (PubChem CID 58780880) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid
PubChem CID58780880
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Name3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(COc2ccccc2F)cc(C(=O)O)c1
InChIInChI=1S/C17H17FO4/c1-11(2)22-14-8-12(7-13(9-14)17(19)20)10-21-16-6-4-3-5-15(16)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyXTXFJAAWZXTKMN-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-(hydroxymethoxyamino)-5-propan-2-yloxybenzoic acid
CID 142986733
5-[(2-fluorophenoxy)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221712
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid
CID 155154133
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
4-fluoro-3,5-di(propan-2-yloxy)benzoic acid;[4-fluoro-3,5-di(propan-2-yloxy)phenyl]methanol
CID 162192945
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid (CID 58780880) is 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid is CC(C)Oc1cc(COc2ccccc2F)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid?
The InChIKey is XTXFJAAWZXTKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4/c1-11(2)22-14-8-12(7-13(9-14)17(19)20)10-21-16-6-4-3-5-15(16)18/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid?
3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid has a molecular weight of 304.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenoxy)methyl]-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 58780880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).