3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid

C30H37NO5 — CID 22340065

IUPAC3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid
SMILESCc1ccc(OC(C)(Cc2ccc(OCCc3nc(C4CCCCC4)oc3C)cc2)C(=O)O)cc1C
InChIInChI=1S/C30H37NO5/c1-20-10-13-26(18-21(20)2)36-30(4,29(32)33)19-23-11-14-25(15-12-23)34-17-16-27-22(3)35-28(31-27)24-8-6-5-7-9-24/h10-15,18,24H,5-9,16-17,19H2,1-4H3,(H,32,33)
InChIKeyVMIKRBPSHHWAAK-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.73
Rot. Bonds10

About 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid

3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid (PubChem CID 22340065) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid
PubChem CID22340065
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid
SMILESCc1ccc(OC(C)(Cc2ccc(OCCc3nc(C4CCCCC4)oc3C)cc2)C(=O)O)cc1C
InChIInChI=1S/C30H37NO5/c1-20-10-13-26(18-21(20)2)36-30(4,29(32)33)19-23-11-14-25(15-12-23)34-17-16-27-22(3)35-28(31-27)24-8-6-5-7-9-24/h10-15,18,24H,5-9,16-17,19H2,1-4H3,(H,32,33)
InChIKeyVMIKRBPSHHWAAK-UHFFFAOYSA-N
XLogP6.73
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20823143
2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10281381
2-[2-butyl-5-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 23589985
2-[2-(cyclohexylmethyl)-4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261188
(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid
CID 69318103
2-(4-cyclohexylphenoxy)-2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoic acid
CID 139983293
(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile
CID 11045973
3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22339980
2-methyl-2-(4-methylphenoxy)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 22340017
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21084282
3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid
CID 90916607
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 10188927

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid (CID 22340065) is 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid is Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(C4CCCCC4)oc3C)cc2)C(=O)O)cc1C.
What is the InChIKey of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid?
The InChIKey is VMIKRBPSHHWAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-20-10-13-26(18-21(20)2)36-30(4,29(32)33)19-23-11-14-25(15-12-23)34-17-16-27-22(3)35-28(31-27)24-8-6-5-7-9-24/h10-15,18,24H,5-9,16-17,19H2,1-4H3,(H,32,33).
What are the key properties of 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid?
3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid has a molecular weight of 491.63 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 22340065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).