2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid

C12H14O5 — CID 162346574

IUPAC2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid
SMILES[2H]C([2H])([2H])c1ccc(OCC(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C12H14O5/c1-7-4-5-9(17-6-10(13)14)11(8(7)2)12(15)16-3/h4-5H,6H2,1-3H3,(H,13,14)/i1D3
InChIKeyKJKNFVZSUBEWRS-FIBGUPNXSA-N
MW241.26 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid

2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid (PubChem CID 162346574) has the molecular formula C12H14O5 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid
PubChem CID162346574
Molecular FormulaC12H14O5
Molecular Weight241.26 g/mol
Exact Mass241.10
IUPAC Name2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid
SMILES[2H]C([2H])([2H])c1ccc(OCC(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C12H14O5/c1-7-4-5-9(17-6-10(13)14)11(8(7)2)12(15)16-3/h4-5H,6H2,1-3H3,(H,13,14)/i1D3
InChIKeyKJKNFVZSUBEWRS-FIBGUPNXSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid (CID 162346574) is 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid is [2H]C([2H])([2H])c1ccc(OCC(=O)O)c(C(=O)OC)c1C.
What is the InChIKey of 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid?
The InChIKey is KJKNFVZSUBEWRS-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-4-5-9(17-6-10(13)14)11(8(7)2)12(15)16-3/h4-5H,6H2,1-3H3,(H,13,14)/i1D3.
What are the key properties of 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid?
2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid has a molecular weight of 241.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid is sourced from PubChem (CID 162346574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).