4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid

C12H11NO4 — CID 24710947

IUPAC4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
SMILESC#CCNC(=O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11NO4/c1-2-7-13-11(14)8-17-10-5-3-9(4-6-10)12(15)16/h1,3-6H,7-8H2,(H,13,14)(H,15,16)
InChIKeySAJCHSHJQLQMNE-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.51
Rot. Bonds5

About 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid

4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid (PubChem CID 24710947) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
PubChem CID24710947
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
SMILESC#CCNC(=O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11NO4/c1-2-7-13-11(14)8-17-10-5-3-9(4-6-10)12(15)16/h1,3-6H,7-8H2,(H,13,14)(H,15,16)
InChIKeySAJCHSHJQLQMNE-UHFFFAOYSA-N
XLogP0.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.51
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-[4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78930659
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
2-[4-[(1S)-1-hydroxypropyl]phenoxy]-N-prop-2-ynylacetamide
CID 78934270
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]thiophene-2-carboxylic acid
CID 66436706
3-[2-oxo-2-(prop-2-ynylamino)ethoxy]naphthalene-2-carboxylic acid
CID 24698009
N-prop-2-ynyl-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 40769610
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
4-[2-(butylcarbamoylamino)-2-oxoethoxy]benzoic acid
CID 43214758

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid (CID 24710947) is 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid is C#CCNC(=O)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid?
The InChIKey is SAJCHSHJQLQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-7-13-11(14)8-17-10-5-3-9(4-6-10)12(15)16/h1,3-6H,7-8H2,(H,13,14)(H,15,16).
What are the key properties of 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid?
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid is sourced from PubChem (CID 24710947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).