3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid

C17H17NO4 — CID 720618

IUPAC3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cccc(OCC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C17H17NO4/c1-11-5-3-8-15(12(11)2)22-10-16(19)18-14-7-4-6-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRLCFGOCMYFPZRL-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.02
Rot. Bonds5

About 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid

3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid (PubChem CID 720618) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
PubChem CID720618
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cccc(OCC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C17H17NO4/c1-11-5-3-8-15(12(11)2)22-10-16(19)18-14-7-4-6-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRLCFGOCMYFPZRL-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 1334409
4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 19172685
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 31288850
2-(2,3-dimethylphenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18164294
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-hydroxybenzoic acid
CID 28675962
2-(2,3-dimethylphenoxy)-N-(3-propoxyphenyl)acetamide
CID 17097883
N-(3-amino-4-methylphenyl)-2-(2,3-dimethylphenoxy)acetamide
CID 28867346
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28675965
methyl 4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 720624
3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
CID 53264010
N-[5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 46761130
3-[[2-(2-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164549

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid (CID 720618) is 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid is Cc1cccc(OCC(=O)Nc2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is RLCFGOCMYFPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-5-3-8-15(12(11)2)22-10-16(19)18-14-7-4-6-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid?
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 720618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).