(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate

C22H21NO4 — CID 30765960

IUPAC(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
SMILESCc1ccc(C)c(OC(=O)COc2ccc(Oc3ccccn3)cc2)c1C
InChIInChI=1S/C22H21NO4/c1-15-7-8-16(2)22(17(15)3)27-21(24)14-25-18-9-11-19(12-10-18)26-20-6-4-5-13-23-20/h4-13H,14H2,1-3H3
InChIKeyJGLVEEKJXNKRQG-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.78
Rot. Bonds6

About (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate

(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate (PubChem CID 30765960) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
PubChem CID30765960
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
SMILESCc1ccc(C)c(OC(=O)COc2ccc(Oc3ccccn3)cc2)c1C
InChIInChI=1S/C22H21NO4/c1-15-7-8-16(2)22(17(15)3)27-21(24)14-25-18-9-11-19(12-10-18)26-20-6-4-5-13-23-20/h4-13H,14H2,1-3H3
InChIKeyJGLVEEKJXNKRQG-UHFFFAOYSA-N
XLogP4.78
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805310
(4-chlorophenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805309
N-propyl-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 36805335
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
N-methyl-N-[(2-methylphenyl)methyl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 36621925
N-[(5-methylthiophen-2-yl)methyl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 87004197
N-[(6-methyl-2-pyridinyl)methyl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 87041581
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 86836191
2-[methyl-[2-(4-pyridin-2-yloxyphenoxy)acetyl]amino]acetamide
CID 56809048
N-(2,6-dimethylcyclohexyl)-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 112817297
1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805452
methyl N-(2,3-dimethyl-4-pyridinyl)-N-[2-(4-pyridin-2-yloxyphenyl)acetyl]carbamate
CID 20716172

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate (CID 30765960) is (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate is Cc1ccc(C)c(OC(=O)COc2ccc(Oc3ccccn3)cc2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate?
The InChIKey is JGLVEEKJXNKRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-7-8-16(2)22(17(15)3)27-21(24)14-25-18-9-11-19(12-10-18)26-20-6-4-5-13-23-20/h4-13H,14H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate?
(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate has a molecular weight of 363.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate is sourced from PubChem (CID 30765960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).