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

C28H33NO5 — CID 59997895

IUPAC2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1ccc(-c2nc(CO[C@H]3CCC[C@@H](OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1C
InChIInChI=1S/C28H33NO5/c1-17-11-12-21(13-19(17)3)27-29-25(20(4)34-27)16-33-24-10-6-9-23(14-24)32-15-22-8-5-7-18(2)26(22)28(30)31/h5,7-8,11-13,23-24H,6,9-10,14-16H2,1-4H3,(H,30,31)/t23-,24+/m1/s1
InChIKeyCUVAAMJBGZXTLL-RPWUZVMVSA-N
MW463.57 g/mol
LogP6.32
Rot. Bonds8

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

2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 59997895) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID59997895
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCc1ccc(-c2nc(CO[C@H]3CCC[C@@H](OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1C
InChIInChI=1S/C28H33NO5/c1-17-11-12-21(13-19(17)3)27-29-25(20(4)34-27)16-33-24-10-6-9-23(14-24)32-15-22-8-5-7-18(2)26(22)28(30)31/h5,7-8,11-13,23-24H,6,9-10,14-16H2,1-4H3,(H,30,31)/t23-,24+/m1/s1
InChIKeyCUVAAMJBGZXTLL-RPWUZVMVSA-N
XLogP6.32
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997902
2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58781016
2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 69208124
2-[[3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 10099671
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
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
2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid
CID 11990434
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-[[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]aniline
CID 89165886

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 59997895) is 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1C.
What is the InChIKey of 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is CUVAAMJBGZXTLL-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H33NO5/c1-17-11-12-21(13-19(17)3)27-29-25(20(4)34-27)16-33-24-10-6-9-23(14-24)32-15-22-8-5-7-18(2)26(22)28(30)31/h5,7-8,11-13,23-24H,6,9-10,14-16H2,1-4H3,(H,30,31)/t23-,24+/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 463.57 g/mol, XLogP of 6.32, 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-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 59997895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).