3-[2-(4-methoxyanilino)ethoxy]benzoic acid

C16H17NO4 — CID 103234904

IUPAC3-[2-(4-methoxyanilino)ethoxy]benzoic acid
SMILESCOc1ccc(NCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO4/c1-20-14-7-5-13(6-8-14)17-9-10-21-15-4-2-3-12(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyKGLLJTJGFQFLDZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.88
Rot. Bonds7

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

3-[2-(4-methoxyanilino)ethoxy]benzoic acid (PubChem CID 103234904) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[2-(4-methoxyanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyanilino)ethoxy]benzoic acid
PubChem CID103234904
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[2-(4-methoxyanilino)ethoxy]benzoic acid
SMILESCOc1ccc(NCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO4/c1-20-14-7-5-13(6-8-14)17-9-10-21-15-4-2-3-12(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19)
InChIKeyKGLLJTJGFQFLDZ-UHFFFAOYSA-N
XLogP2.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
4-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyanilino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-methoxyanilino)ethoxy]benzoic acid (CID 103234904) is 3-[2-(4-methoxyanilino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyanilino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-methoxyanilino)ethoxy]benzoic acid is COc1ccc(NCCOc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyanilino)ethoxy]benzoic acid?
The InChIKey is KGLLJTJGFQFLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-14-7-5-13(6-8-14)17-9-10-21-15-4-2-3-12(11-15)16(18)19/h2-8,11,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methoxyanilino)ethoxy]benzoic acid?
3-[2-(4-methoxyanilino)ethoxy]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103234904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).