2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid

C16H17NO4 — CID 81300432

IUPAC2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2cccc(N(C)C)c2)c1
InChIInChI=1S/C16H17NO4/c1-17(2)11-5-4-6-13(9-11)21-15-10-12(20-3)7-8-14(15)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyBFSQSRGASJGOCC-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.25
Rot. Bonds5

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

2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid (PubChem CID 81300432) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
PubChem CID81300432
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2cccc(N(C)C)c2)c1
InChIInChI=1S/C16H17NO4/c1-17(2)11-5-4-6-13(9-11)21-15-10-12(20-3)7-8-14(15)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyBFSQSRGASJGOCC-UHFFFAOYSA-N
XLogP3.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 61229870
3-(3-methoxyphenoxy)-N,N-dimethylaniline
CID 138490404
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-methoxy-2-pyridin-4-yloxybenzoic acid
CID 58236553
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531
2-(dimethylcarbamothioyloxy)-4-methoxybenzoic acid
CID 88601716
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
4-methoxy-2-pyrimidin-4-yloxybenzoic acid
CID 55134188

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid (CID 81300432) is 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Oc2cccc(N(C)C)c2)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid?
The InChIKey is BFSQSRGASJGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-17(2)11-5-4-6-13(9-11)21-15-10-12(20-3)7-8-14(15)16(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid?
2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 81300432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).