3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid

C17H17FO3 — CID 139841985

IUPAC3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1ccc(C(C)c2cc(F)cc(C(=O)O)c2O)c(C)c1
InChIInChI=1S/C17H17FO3/c1-9-4-5-13(10(2)6-9)11(3)14-7-12(18)8-15(16(14)19)17(20)21/h4-8,11,19H,1-3H3,(H,20,21)
InChIKeyCSZAKZYVVMJMRD-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.00
Rot. Bonds3

About 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid

3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 139841985) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID139841985
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1ccc(C(C)c2cc(F)cc(C(=O)O)c2O)c(C)c1
InChIInChI=1S/C17H17FO3/c1-9-4-5-13(10(2)6-9)11(3)14-7-12(18)8-15(16(14)19)17(20)21/h4-8,11,19H,1-3H3,(H,20,21)
InChIKeyCSZAKZYVVMJMRD-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
5-[1-(2,4-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 21387641
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258455
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258458
1-[1-(2,4-dimethylphenyl)ethyl]-2,3,4-trimethylbenzene
CID 173435517
2,4-dimethyl-1-[1-(2-methylphenyl)ethyl]benzene
CID 54473191
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
2-chloro-5-fluoro-3-methylbenzoic acid
CID 53430534
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 83955681

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid (CID 139841985) is 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid is Cc1ccc(C(C)c2cc(F)cc(C(=O)O)c2O)c(C)c1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is CSZAKZYVVMJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-9-4-5-13(10(2)6-9)11(3)14-7-12(18)8-15(16(14)19)17(20)21/h4-8,11,19H,1-3H3,(H,20,21).
What are the key properties of 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid?
3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 288.32 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 139841985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).