4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid

C27H30FNO3S — CID 11959811

IUPAC4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
SMILESCc1cc(COC(CCC2CCCCC2)c2nccs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H30FNO3S/c1-18-15-20(7-10-22(18)21-9-11-23(27(30)31)24(28)16-21)17-32-25(26-29-13-14-33-26)12-8-19-5-3-2-4-6-19/h7,9-11,13-16,19,25H,2-6,8,12,17H2,1H3,(H,30,31)
InChIKeyAADBAZUCGNXKJR-UHFFFAOYSA-N
MW467.61 g/mol
LogP7.57
Rot. Bonds9

About 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid

4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid (PubChem CID 11959811) has the molecular formula C27H30FNO3S and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
PubChem CID11959811
Molecular FormulaC27H30FNO3S
Molecular Weight467.61 g/mol
Exact Mass467.19
IUPAC Name4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
SMILESCc1cc(COC(CCC2CCCCC2)c2nccs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H30FNO3S/c1-18-15-20(7-10-22(18)21-9-11-23(27(30)31)24(28)16-21)17-32-25(26-29-13-14-33-26)12-8-19-5-3-2-4-6-19/h7,9-11,13-16,19,25H,2-6,8,12,17H2,1H3,(H,30,31)
InChIKeyAADBAZUCGNXKJR-UHFFFAOYSA-N
XLogP7.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid (CID 11959811) is 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid is Cc1cc(COC(CCC2CCCCC2)c2nccs2)ccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid?
The InChIKey is AADBAZUCGNXKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3S/c1-18-15-20(7-10-22(18)21-9-11-23(27(30)31)24(28)16-21)17-32-25(26-29-13-14-33-26)12-8-19-5-3-2-4-6-19/h7,9-11,13-16,19,25H,2-6,8,12,17H2,1H3,(H,30,31).
What are the key properties of 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid?
4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid has a molecular weight of 467.61 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 11959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).