2-[2-(but-2-ynoylamino)phenoxy]acetic acid

C12H11NO4 — CID 107986692

IUPAC2-[2-(but-2-ynoylamino)phenoxy]acetic acid
SMILESCC#CC(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C12H11NO4/c1-2-5-11(14)13-9-6-3-4-7-10(9)17-8-12(15)16/h3-4,6-7H,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyCAHROPDAYJAYIU-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.11
Rot. Bonds4

About 2-[2-(but-2-ynoylamino)phenoxy]acetic acid

2-[2-(but-2-ynoylamino)phenoxy]acetic acid (PubChem CID 107986692) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[2-(but-2-ynoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(but-2-ynoylamino)phenoxy]acetic acid
PubChem CID107986692
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-[2-(but-2-ynoylamino)phenoxy]acetic acid
SMILESCC#CC(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C12H11NO4/c1-2-5-11(14)13-9-6-3-4-7-10(9)17-8-12(15)16/h3-4,6-7H,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyCAHROPDAYJAYIU-UHFFFAOYSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-oxo-3-phenylpropanoyl)amino]phenoxy]acetic acid
CID 35261813
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
CID 13070434
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid
CID 55241875
2-[2-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63746700
N-[2-(oxan-2-ylmethoxy)phenyl]but-2-ynamide
CID 167985248
2-[2-[(3-amino-2,2,3-trimethylbutanoyl)amino]phenoxy]acetic acid
CID 65266651
2-[2-(2-aminobutanoylamino)phenoxy]acetic acid
CID 63745017
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]phenoxy]acetic acid
CID 55242457
2-[2-[(3-methoxy-3-methylbutanoyl)amino]phenoxy]acetic acid
CID 103018697
2-[2-(2-methylpentanoylamino)phenoxy]acetic acid
CID 63745685
2-[2-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetic acid
CID 63745357

Frequently Asked Questions

What is the IUPAC name of 2-[2-(but-2-ynoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[2-(but-2-ynoylamino)phenoxy]acetic acid (CID 107986692) is 2-[2-(but-2-ynoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(but-2-ynoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(but-2-ynoylamino)phenoxy]acetic acid is CC#CC(=O)Nc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-(but-2-ynoylamino)phenoxy]acetic acid?
The InChIKey is CAHROPDAYJAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-5-11(14)13-9-6-3-4-7-10(9)17-8-12(15)16/h3-4,6-7H,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(but-2-ynoylamino)phenoxy]acetic acid?
2-[2-(but-2-ynoylamino)phenoxy]acetic acid has a molecular weight of 233.22 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(but-2-ynoylamino)phenoxy]acetic acid is sourced from PubChem (CID 107986692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).