2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C26H28ClNO5 — CID 59997902

IUPAC2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(CO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(Cl)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C26H28ClNO5/c1-16-6-3-8-19(24(16)26(29)30)14-31-21-10-5-11-22(13-21)32-15-23-17(2)33-25(28-23)18-7-4-9-20(27)12-18/h3-4,6-9,12,21-22H,5,10-11,13-15H2,1-2H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyKFSIYJXIYPHIBP-YADHBBJMSA-N
MW469.97 g/mol
LogP6.35
Rot. Bonds8

About 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 59997902) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID59997902
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Name2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1cccc(CO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(Cl)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C26H28ClNO5/c1-16-6-3-8-19(24(16)26(29)30)14-31-21-10-5-11-22(13-21)32-15-23-17(2)33-25(28-23)18-7-4-9-20(27)12-18/h3-4,6-9,12,21-22H,5,10-11,13-15H2,1-2H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyKFSIYJXIYPHIBP-YADHBBJMSA-N
XLogP6.35
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997895
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 22493665
2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58781016
2-[[3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 10099671
2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 69208124
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046
2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 142936305
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 59997902) is 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1cccc(CO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(Cl)c4)oc3C)C2)c1C(=O)O.
What is the InChIKey of 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is KFSIYJXIYPHIBP-YADHBBJMSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-16-6-3-8-19(24(16)26(29)30)14-31-21-10-5-11-22(13-21)32-15-23-17(2)33-25(28-23)18-7-4-9-20(27)12-18/h3-4,6-9,12,21-22H,5,10-11,13-15H2,1-2H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 469.97 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 59997902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).