3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid

C23H29NO4 — CID 142917183

IUPAC3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid
SMILESC=Cc1c(N)ccc(OCCCOc2ccc(CCC(=O)O)c(CC)c2)c1C
InChIInChI=1S/C23H29NO4/c1-4-17-15-19(9-7-18(17)8-12-23(25)26)27-13-6-14-28-22-11-10-21(24)20(5-2)16(22)3/h5,7,9-11,15H,2,4,6,8,12-14,24H2,1,3H3,(H,25,26)
InChIKeyGELLYRNJSXIYME-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.65
Rot. Bonds11

About 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid (PubChem CID 142917183) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid
PubChem CID142917183
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid
SMILESC=Cc1c(N)ccc(OCCCOc2ccc(CCC(=O)O)c(CC)c2)c1C
InChIInChI=1S/C23H29NO4/c1-4-17-15-19(9-7-18(17)8-12-23(25)26)27-13-6-14-28-22-11-10-21(24)20(5-2)16(22)3/h5,7,9-11,15H,2,4,6,8,12-14,24H2,1,3H3,(H,25,26)
InChIKeyGELLYRNJSXIYME-UHFFFAOYSA-N
XLogP4.65
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid (CID 142917183) is 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid is C=Cc1c(N)ccc(OCCCOc2ccc(CCC(=O)O)c(CC)c2)c1C.
What is the InChIKey of 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is GELLYRNJSXIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-17-15-19(9-7-18(17)8-12-23(25)26)27-13-6-14-28-22-11-10-21(24)20(5-2)16(22)3/h5,7,9-11,15H,2,4,6,8,12-14,24H2,1,3H3,(H,25,26).
What are the key properties of 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid?
3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-amino-3-ethenyl-2-methylphenoxy)propoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 142917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).