3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid

C18H19NO4 — CID 731182

IUPAC3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid
SMILESCc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H19NO4/c1-11-7-8-12(2)17(13(11)3)23-10-16(20)19-15-6-4-5-14(9-15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMTNBTZPFNKBTGD-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.33
Rot. Bonds5

About 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid

3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid (PubChem CID 731182) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid
PubChem CID731182
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid
SMILESCc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C18H19NO4/c1-11-7-8-12(2)17(13(11)3)23-10-16(20)19-15-6-4-5-14(9-15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyMTNBTZPFNKBTGD-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid (CID 731182) is 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid is Cc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is MTNBTZPFNKBTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-7-8-12(2)17(13(11)3)23-10-16(20)19-15-6-4-5-14(9-15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid?
3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).