2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid

C28H33NO5 — CID 58934250

IUPAC2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1ccc(-c2nc(COC3CCCC(COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1
InChIInChI=1S/C28H33NO5/c1-19-12-14-22(15-13-19)26-29-24(25(34-26)21-9-5-4-6-10-21)18-32-23-11-7-8-20(16-23)17-33-28(2,3)27(30)31/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31)
InChIKeyBWBYEZZKNGHZIK-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.27
Rot. Bonds9

About 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid

2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 58934250) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
PubChem CID58934250
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1ccc(-c2nc(COC3CCCC(COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1
InChIInChI=1S/C28H33NO5/c1-19-12-14-22(15-13-19)26-29-24(25(34-26)21-9-5-4-6-10-21)18-32-23-11-7-8-20(16-23)17-33-28(2,3)27(30)31/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31)
InChIKeyBWBYEZZKNGHZIK-UHFFFAOYSA-N
XLogP6.27
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid with MolForge

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Related Compounds

4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 69344064
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11589732
2-methyl-2-[[3-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
CID 73031542
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 67214865
2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 58934130
2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 58934249
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 69344411
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69316912
4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
CID 69344435
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
2-methyl-2-[[(1R,3S)-3-[(2-naphthalen-2-yl-5-propan-2-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 11518603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (CID 58934250) is 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is Cc1ccc(-c2nc(COC3CCCC(COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
The InChIKey is BWBYEZZKNGHZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-19-12-14-22(15-13-19)26-29-24(25(34-26)21-9-5-4-6-10-21)18-32-23-11-7-8-20(16-23)17-33-28(2,3)27(30)31/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 463.57 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 58934250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).