4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid

C17H19NO4 — CID 20985248

IUPAC4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
SMILESCN(C)c1cccc(OCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO4/c1-18(2)14-4-3-5-16(12-14)22-11-10-21-15-8-6-13(7-9-15)17(19)20/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyUPUJWRKFULHTHL-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.91
Rot. Bonds7

About 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid

4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid (PubChem CID 20985248) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
PubChem CID20985248
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
SMILESCN(C)c1cccc(OCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO4/c1-18(2)14-4-3-5-16(12-14)22-11-10-21-15-8-6-13(7-9-15)17(19)20/h3-9,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyUPUJWRKFULHTHL-UHFFFAOYSA-N
XLogP2.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-iodophenoxy)ethoxy]-N,N-dimethylaniline
CID 141496983
3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
CID 63075215
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
4-[2-(3-hydroxy-N-methylanilino)ethoxy]benzoic acid
CID 107736710
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
2-[3-(dimethylamino)phenoxy]-1-phenylethanone
CID 60773053
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22761156
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284
N,N-dimethyl-4-(2-phenoxyethoxy)benzamide
CID 28639806
4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
CID 68689223

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid (CID 20985248) is 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid is CN(C)c1cccc(OCCOc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid?
The InChIKey is UPUJWRKFULHTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18(2)14-4-3-5-16(12-14)22-11-10-21-15-8-6-13(7-9-15)17(19)20/h3-9,12H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid?
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 20985248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).