3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid

C21H27NO4 — CID 66894716

IUPAC3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCc1cccc(OC2=CC(=O)N(C(CC3CCCCC3)C(=O)O)C2)c1C
InChIInChI=1S/C21H27NO4/c1-14-7-6-10-19(15(14)2)26-17-12-20(23)22(13-17)18(21(24)25)11-16-8-4-3-5-9-16/h6-7,10,12,16,18H,3-5,8-9,11,13H2,1-2H3,(H,24,25)
InChIKeyDQGCGMXIXRGLOD-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.83
Rot. Bonds6

About 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid

3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 66894716) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID66894716
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCc1cccc(OC2=CC(=O)N(C(CC3CCCCC3)C(=O)O)C2)c1C
InChIInChI=1S/C21H27NO4/c1-14-7-6-10-19(15(14)2)26-17-12-20(23)22(13-17)18(21(24)25)11-16-8-4-3-5-9-16/h6-7,10,12,16,18H,3-5,8-9,11,13H2,1-2H3,(H,24,25)
InChIKeyDQGCGMXIXRGLOD-UHFFFAOYSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 66894716) is 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid is Cc1cccc(OC2=CC(=O)N(C(CC3CCCCC3)C(=O)O)C2)c1C.
What is the InChIKey of 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is DQGCGMXIXRGLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-7-6-10-19(15(14)2)26-17-12-20(23)22(13-17)18(21(24)25)11-16-8-4-3-5-9-16/h6-7,10,12,16,18H,3-5,8-9,11,13H2,1-2H3,(H,24,25).
What are the key properties of 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[3-(2,3-dimethylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 66894716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).