4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid

C25H26N2O4 — CID 70684279

IUPAC4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)no1
InChIInChI=1S/C25H26N2O4/c1-4-20-17(8-6-10-25(28)29)7-5-9-21(20)24-14-22(27-31-24)18-11-12-23(30-16(2)3)19(13-18)15-26/h5,7,9,11-14,16H,4,6,8,10H2,1-3H3,(H,28,29)
InChIKeySGNCFMRSRSBDFR-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.64
Rot. Bonds9

About 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid

4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid (PubChem CID 70684279) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid
PubChem CID70684279
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)no1
InChIInChI=1S/C25H26N2O4/c1-4-20-17(8-6-10-25(28)29)7-5-9-21(20)24-14-22(27-31-24)18-11-12-23(30-16(2)3)19(13-18)15-26/h5,7,9,11-14,16H,4,6,8,10H2,1-3H3,(H,28,29)
InChIKeySGNCFMRSRSBDFR-UHFFFAOYSA-N
XLogP5.64
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid (CID 70684279) is 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)no1.
What is the InChIKey of 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid?
The InChIKey is SGNCFMRSRSBDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-20-17(8-6-10-25(28)29)7-5-9-21(20)24-14-22(27-31-24)18-11-12-23(30-16(2)3)19(13-18)15-26/h5,7,9,11-14,16H,4,6,8,10H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid?
4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70684279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).