2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane

C34H51NO5 — CID 142118419

IUPAC2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane
SMILESCC.CC.CC.CC(Oc1ccc(OCCc2coc(C3CCCCC3)n2)cc1CCc1ccccc1)C(=O)O
InChIInChI=1S/C28H33NO5.3C2H6/c1-20(28(30)31)34-26-15-14-25(18-23(26)13-12-21-8-4-2-5-9-21)32-17-16-24-19-33-27(29-24)22-10-6-3-7-11-22;3*1-2/h2,4-5,8-9,14-15,18-20,22H,3,6-7,10-13,16-17H2,1H3,(H,30,31);3*1-2H3
InChIKeySLRBWBXMKZHRFH-UHFFFAOYSA-N
MW553.78 g/mol
LogP9.06
Rot. Bonds11

About 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane

2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane (PubChem CID 142118419) has the molecular formula C34H51NO5 and a molecular weight of 553.78 g/mol. Its IUPAC name is 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane.

Molecular Properties

Compound Name2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane
PubChem CID142118419
Molecular FormulaC34H51NO5
Molecular Weight553.78 g/mol
Exact Mass553.38
IUPAC Name2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane
SMILESCC.CC.CC.CC(Oc1ccc(OCCc2coc(C3CCCCC3)n2)cc1CCc1ccccc1)C(=O)O
InChIInChI=1S/C28H33NO5.3C2H6/c1-20(28(30)31)34-26-15-14-25(18-23(26)13-12-21-8-4-2-5-9-21)32-17-16-24-19-33-27(29-24)22-10-6-3-7-11-22;3*1-2/h2,4-5,8-9,14-15,18-20,22H,3,6-7,10-13,16-17H2,1H3,(H,30,31);3*1-2H3
InChIKeySLRBWBXMKZHRFH-UHFFFAOYSA-N
XLogP9.06
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane?
The IUPAC name of 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane (CID 142118419) is 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane.
What is the SMILES notation for 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane?
The canonical SMILES for 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane is CC.CC.CC.CC(Oc1ccc(OCCc2coc(C3CCCCC3)n2)cc1CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane?
The InChIKey is SLRBWBXMKZHRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5.3C2H6/c1-20(28(30)31)34-26-15-14-25(18-23(26)13-12-21-8-4-2-5-9-21)32-17-16-24-19-33-27(29-24)22-10-6-3-7-11-22;3*1-2/h2,4-5,8-9,14-15,18-20,22H,3,6-7,10-13,16-17H2,1H3,(H,30,31);3*1-2H3.
What are the key properties of 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane?
2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane has a molecular weight of 553.78 g/mol, XLogP of 9.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyclohexyl-1,3-oxazol-4-yl)ethoxy]-2-(2-phenylethyl)phenoxy]propanoic acid;ethane is sourced from PubChem (CID 142118419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).