2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid

C14H15NO3 — CID 776871

IUPAC2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
SMILESCc1ccc(C)n1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C14H15NO3/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyVKHKAGOXFDDDIY-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid

2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid (PubChem CID 776871) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
PubChem CID776871
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
SMILESCc1ccc(C)n1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C14H15NO3/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyVKHKAGOXFDDDIY-UHFFFAOYSA-N
XLogP2.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid (CID 776871) is 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid is Cc1ccc(C)n1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
The InChIKey is VKHKAGOXFDDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 776871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).