2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene

C17H19NO4 — CID 173323339

IUPAC2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene
SMILESCN(C)c1ccc(OC(=O)C(=O)O)cc1.Cc1ccccc1
InChIInChI=1S/C10H11NO4.C7H8/c1-11(2)7-3-5-8(6-4-7)15-10(14)9(12)13;1-7-5-3-2-4-6-7/h3-6H,1-2H3,(H,12,13);2-6H,1H3
InChIKeyNACCCWPUKKKBSC-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.74
Rot. Bonds2

About 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene

2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene (PubChem CID 173323339) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene
PubChem CID173323339
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene
SMILESCN(C)c1ccc(OC(=O)C(=O)O)cc1.Cc1ccccc1
InChIInChI=1S/C10H11NO4.C7H8/c1-11(2)7-3-5-8(6-4-7)15-10(14)9(12)13;1-7-5-3-2-4-6-7/h3-6H,1-2H3,(H,12,13);2-6H,1H3
InChIKeyNACCCWPUKKKBSC-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene?
The IUPAC name of 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene (CID 173323339) is 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene.
What is the SMILES notation for 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene?
The canonical SMILES for 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene is CN(C)c1ccc(OC(=O)C(=O)O)cc1.Cc1ccccc1.
What is the InChIKey of 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene?
The InChIKey is NACCCWPUKKKBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C7H8/c1-11(2)7-3-5-8(6-4-7)15-10(14)9(12)13;1-7-5-3-2-4-6-7/h3-6H,1-2H3,(H,12,13);2-6H,1H3.
What are the key properties of 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene?
2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene has a molecular weight of 301.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenoxy]-2-oxoacetic acid;toluene is sourced from PubChem (CID 173323339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).