(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid

C28H33NO5 — CID 69318103

IUPAC(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2ccc(OCCc3nc(C4CCCCC4)oc3C)cc2)C(=O)O)cc1
InChIInChI=1S/C28H33NO5/c1-19-8-12-24(13-9-19)34-26(28(30)31)18-21-10-14-23(15-11-21)32-17-16-25-20(2)33-27(29-25)22-6-4-3-5-7-22/h8-15,22,26H,3-7,16-18H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyGGVARJZTVCDHIS-SANMLTNESA-N
MW463.57 g/mol
LogP6.04
Rot. Bonds10

About (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid

(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid (PubChem CID 69318103) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid
PubChem CID69318103
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid
SMILESCc1ccc(O[C@@H](Cc2ccc(OCCc3nc(C4CCCCC4)oc3C)cc2)C(=O)O)cc1
InChIInChI=1S/C28H33NO5/c1-19-8-12-24(13-9-19)34-26(28(30)31)18-21-10-14-23(15-11-21)32-17-16-25-20(2)33-27(29-25)22-6-4-3-5-7-22/h8-15,22,26H,3-7,16-18H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyGGVARJZTVCDHIS-SANMLTNESA-N
XLogP6.04
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid
CID 90916607
3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid
CID 22340065
ethyl 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20823143
(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 146675094
(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile
CID 11045973
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
2-[2-(cyclohexylmethyl)-4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261188
2-[2-butyl-5-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 23589985
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
2-[5-[2-[5-methyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
CID 11176575
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid (CID 69318103) is (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid is Cc1ccc(O[C@@H](Cc2ccc(OCCc3nc(C4CCCCC4)oc3C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid?
The InChIKey is GGVARJZTVCDHIS-SANMLTNESA-N. The full InChI is InChI=1S/C28H33NO5/c1-19-8-12-24(13-9-19)34-26(28(30)31)18-21-10-14-23(15-11-21)32-17-16-25-20(2)33-27(29-25)22-6-4-3-5-7-22/h8-15,22,26H,3-7,16-18H2,1-2H3,(H,30,31)/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid?
(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid has a molecular weight of 463.57 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid is sourced from PubChem (CID 69318103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).