3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid

C15H14ClNO3 — CID 104629531

IUPAC3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
SMILESCN(C)c1cccc(Oc2c(Cl)cccc2C(=O)O)c1
InChIInChI=1S/C15H14ClNO3/c1-17(2)10-5-3-6-11(9-10)20-14-12(15(18)19)7-4-8-13(14)16/h3-9H,1-2H3,(H,18,19)
InChIKeyIDAYOAUXMSNSQT-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.90
Rot. Bonds4

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

3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid (PubChem CID 104629531) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
PubChem CID104629531
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
SMILESCN(C)c1cccc(Oc2c(Cl)cccc2C(=O)O)c1
InChIInChI=1S/C15H14ClNO3/c1-17(2)10-5-3-6-11(9-10)20-14-12(15(18)19)7-4-8-13(14)16/h3-9H,1-2H3,(H,18,19)
InChIKeyIDAYOAUXMSNSQT-UHFFFAOYSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
CID 114067369
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
CID 81300432
4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 61229870
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
CID 67567858
2-(3,4-dichlorophenoxy)-3-fluorobenzoic acid
CID 55101715
2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22683634
6-[3-(dimethylamino)phenoxy]-5-methylpyridine-3-carboxylic acid
CID 80632781
[3-(dimethylamino)phenyl] carbamate
CID 23622089
5-amino-6-[3-(dimethylamino)phenoxy]pyridine-2-carboxylic acid
CID 114408858

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid?
The IUPAC name of 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid (CID 104629531) is 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid is CN(C)c1cccc(Oc2c(Cl)cccc2C(=O)O)c1.
What is the InChIKey of 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid?
The InChIKey is IDAYOAUXMSNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-17(2)10-5-3-6-11(9-10)20-14-12(15(18)19)7-4-8-13(14)16/h3-9H,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid?
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid is sourced from PubChem (CID 104629531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).