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

C33H35NO3S — CID 11960815

IUPAC3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C33H35NO3S/c1-23-8-5-6-13-28(23)30-18-25(14-16-29(30)26-11-7-12-27(19-26)33(35)36)21-37-31(32-20-34-22-38-32)17-15-24-9-3-2-4-10-24/h5-8,11-14,16,18-20,22,24,31H,2-4,9-10,15,17,21H2,1H3,(H,35,36)
InChIKeyULUQLACIGYPEEC-UHFFFAOYSA-N
MW525.71 g/mol
LogP9.10
Rot. Bonds10

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

3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid (PubChem CID 11960815) has the molecular formula C33H35NO3S and a molecular weight of 525.71 g/mol. Its IUPAC name is 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid
PubChem CID11960815
Molecular FormulaC33H35NO3S
Molecular Weight525.71 g/mol
Exact Mass525.23
IUPAC Name3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C33H35NO3S/c1-23-8-5-6-13-28(23)30-18-25(14-16-29(30)26-11-7-12-27(19-26)33(35)36)21-37-31(32-20-34-22-38-32)17-15-24-9-3-2-4-10-24/h5-8,11-14,16,18-20,22,24,31H,2-4,9-10,15,17,21H2,1H3,(H,35,36)
InChIKeyULUQLACIGYPEEC-UHFFFAOYSA-N
XLogP9.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid (CID 11960815) is 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid is Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cncs2)ccc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid?
The InChIKey is ULUQLACIGYPEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3S/c1-23-8-5-6-13-28(23)30-18-25(14-16-29(30)26-11-7-12-27(19-26)33(35)36)21-37-31(32-20-34-22-38-32)17-15-24-9-3-2-4-10-24/h5-8,11-14,16,18-20,22,24,31H,2-4,9-10,15,17,21H2,1H3,(H,35,36).
What are the key properties of 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid?
3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid has a molecular weight of 525.71 g/mol, XLogP of 9.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 11960815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).