3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C24H27NO3 — CID 90407037

IUPAC3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-n2cccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H27NO3/c1-4-19-7-11-21(12-8-19)25-15-5-6-22(25)16-28-23-13-9-20(10-14-24(26)27)17(2)18(23)3/h5-9,11-13,15H,4,10,14,16H2,1-3H3,(H,26,27)
InChIKeyMIFGUTPPBHDEIL-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.25
Rot. Bonds8

About 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90407037) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90407037
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-n2cccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H27NO3/c1-4-19-7-11-21(12-8-19)25-15-5-6-22(25)16-28-23-13-9-20(10-14-24(26)27)17(2)18(23)3/h5-9,11-13,15H,4,10,14,16H2,1-3H3,(H,26,27)
InChIKeyMIFGUTPPBHDEIL-UHFFFAOYSA-N
XLogP5.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90407037) is 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-n2cccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is MIFGUTPPBHDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-4-19-7-11-21(12-8-19)25-15-5-6-22(25)16-28-23-13-9-20(10-14-24(26)27)17(2)18(23)3/h5-9,11-13,15H,4,10,14,16H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-ethylphenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90407037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).