4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid

C11H12NO4P — CID 138971401

IUPAC4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
SMILESC#CP(=O)(Nc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C11H12NO4P/c1-3-16-17(15,4-2)12-10-7-5-9(6-8-10)11(13)14/h2,5-8H,3H2,1H3,(H,12,15)(H,13,14)
InChIKeyDVRXLCGFEDDYDE-UHFFFAOYSA-N
MW253.19 g/mol
LogP2.62
Rot. Bonds5

About 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid

4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid (PubChem CID 138971401) has the molecular formula C11H12NO4P and a molecular weight of 253.19 g/mol. Its IUPAC name is 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
PubChem CID138971401
Molecular FormulaC11H12NO4P
Molecular Weight253.19 g/mol
Exact Mass253.05
IUPAC Name4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
SMILESC#CP(=O)(Nc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C11H12NO4P/c1-3-16-17(15,4-2)12-10-7-5-9(6-8-10)11(13)14/h2,5-8H,3H2,1H3,(H,12,15)(H,13,14)
InChIKeyDVRXLCGFEDDYDE-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid?
The IUPAC name of 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid (CID 138971401) is 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid.
What is the SMILES notation for 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid?
The canonical SMILES for 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid is C#CP(=O)(Nc1ccc(C(=O)O)cc1)OCC.
What is the InChIKey of 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid?
The InChIKey is DVRXLCGFEDDYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO4P/c1-3-16-17(15,4-2)12-10-7-5-9(6-8-10)11(13)14/h2,5-8H,3H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid?
4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid has a molecular weight of 253.19 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid is sourced from PubChem (CID 138971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).