2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

C29H41NO5 — CID 58934249

IUPAC2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCc1ccc(-c2nc(COCC3CCCC(COC(C)(C)C(=O)O)C3)c(C3CCCCC3)o2)cc1
InChIInChI=1S/C29H41NO5/c1-20-12-14-24(15-13-20)27-30-25(26(35-27)23-10-5-4-6-11-23)19-33-17-21-8-7-9-22(16-21)18-34-29(2,3)28(31)32/h12-15,21-23H,4-11,16-19H2,1-3H3,(H,31,32)
InChIKeyYCHWLGGRAFRSFC-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.90
Rot. Bonds10

About 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 58934249) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
PubChem CID58934249
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCc1ccc(-c2nc(COCC3CCCC(COC(C)(C)C(=O)O)C3)c(C3CCCCC3)o2)cc1
InChIInChI=1S/C29H41NO5/c1-20-12-14-24(15-13-20)27-30-25(26(35-27)23-10-5-4-6-11-23)19-33-17-21-8-7-9-22(16-21)18-34-29(2,3)28(31)32/h12-15,21-23H,4-11,16-19H2,1-3H3,(H,31,32)
InChIKeyYCHWLGGRAFRSFC-UHFFFAOYSA-N
XLogP6.90
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 58934249) is 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is Cc1ccc(-c2nc(COCC3CCCC(COC(C)(C)C(=O)O)C3)c(C3CCCCC3)o2)cc1.
What is the InChIKey of 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The InChIKey is YCHWLGGRAFRSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-20-12-14-24(15-13-20)27-30-25(26(35-27)23-10-5-4-6-11-23)19-33-17-21-8-7-9-22(16-21)18-34-29(2,3)28(31)32/h12-15,21-23H,4-11,16-19H2,1-3H3,(H,31,32).
What are the key properties of 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 483.65 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-cyclohexyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58934249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).