3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid

C23H21FO3 — CID 139749469

IUPAC3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
SMILESCC(CC(c1ccccc1)c1cc(F)cc(C(=O)O)c1O)c1ccccc1
InChIInChI=1S/C23H21FO3/c1-15(16-8-4-2-5-9-16)12-19(17-10-6-3-7-11-17)20-13-18(24)14-21(22(20)25)23(26)27/h2-11,13-15,19,25H,12H2,1H3,(H,26,27)
InChIKeyXLXOEBYHDDEALP-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.56
Rot. Bonds6

About 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid

3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid (PubChem CID 139749469) has the molecular formula C23H21FO3 and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
PubChem CID139749469
Molecular FormulaC23H21FO3
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
SMILESCC(CC(c1ccccc1)c1cc(F)cc(C(=O)O)c1O)c1ccccc1
InChIInChI=1S/C23H21FO3/c1-15(16-8-4-2-5-9-16)12-19(17-10-6-3-7-11-17)20-13-18(24)14-21(22(20)25)23(26)27/h2-11,13-15,19,25H,12H2,1H3,(H,26,27)
InChIKeyXLXOEBYHDDEALP-UHFFFAOYSA-N
XLogP5.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid
CID 171258454
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258455
5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
CID 139749478
3-[1-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-hydroxybenzoic acid
CID 139841985
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258458
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid
CID 57306662
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid (CID 139749469) is 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid is CC(CC(c1ccccc1)c1cc(F)cc(C(=O)O)c1O)c1ccccc1.
What is the InChIKey of 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is XLXOEBYHDDEALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO3/c1-15(16-8-4-2-5-9-16)12-19(17-10-6-3-7-11-17)20-13-18(24)14-21(22(20)25)23(26)27/h2-11,13-15,19,25H,12H2,1H3,(H,26,27).
What are the key properties of 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid?
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 364.42 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 139749469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).