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'}

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Related Compounds

2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium
CID 142297063
tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate
CID 176917750
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-(prop-2-ynoxyamino)benzoic acid
CID 130689659
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid
CID 87175689
4-diethoxyphosphinothioyloxybenzoic acid
CID 91003120
(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate
CID 134318739
4-(methoxyamino)benzoic acid
CID 58668568
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
CID 67826545
CID 67826545

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).