4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid

C27H31NO3S — CID 59948548

IUPAC4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1C(=O)O
InChIInChI=1S/C27H31NO3S/c1-19-7-5-6-10-22(19)24-15-21(11-13-23(24)27(29)30)17-31-25(26-16-28-18-32-26)14-12-20-8-3-2-4-9-20/h5-7,10-11,13,15-16,18,20,25H,2-4,8-9,12,14,17H2,1H3,(H,29,30)
InChIKeyVEPHRQBXHUUKCE-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.44
Rot. Bonds9

About 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid

4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 59948548) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID59948548
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1C(=O)O
InChIInChI=1S/C27H31NO3S/c1-19-7-5-6-10-22(19)24-15-21(11-13-23(24)27(29)30)17-31-25(26-16-28-18-32-26)14-12-20-8-3-2-4-9-20/h5-7,10-11,13,15-16,18,20,25H,2-4,8-9,12,14,17H2,1H3,(H,29,30)
InChIKeyVEPHRQBXHUUKCE-UHFFFAOYSA-N
XLogP7.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid (CID 59948548) is 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1C(=O)O.
What is the InChIKey of 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is VEPHRQBXHUUKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-19-7-5-6-10-22(19)24-15-21(11-13-23(24)27(29)30)17-31-25(26-16-28-18-32-26)14-12-20-8-3-2-4-9-20/h5-7,10-11,13,15-16,18,20,25H,2-4,8-9,12,14,17H2,1H3,(H,29,30).
What are the key properties of 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 449.62 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 59948548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).