2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid

C9H9ClO3 — CID 129318198

IUPAC2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid
SMILES[2H]c1c([2H])c(OCC(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/i1D3,2D,3D,4D
InChIKeyWHKUVVPPKQRRBV-RLTMCGQMSA-N
MW206.66 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid

2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid (PubChem CID 129318198) has the molecular formula C9H9ClO3 and a molecular weight of 206.66 g/mol. Its IUPAC name is 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid
PubChem CID129318198
Molecular FormulaC9H9ClO3
Molecular Weight206.66 g/mol
Exact Mass206.06
IUPAC Name2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid
SMILES[2H]c1c([2H])c(OCC(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl
InChIInChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/i1D3,2D,3D,4D
InChIKeyWHKUVVPPKQRRBV-RLTMCGQMSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.66
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxylic acid
CID 87096422
2-[2-methoxycarbonyl-3-methyl-4-(trideuteriomethyl)phenoxy]acetic acid
CID 162346574
2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid
CID 169438238
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-(5-chlorooxy-2-methylphenoxy)acetic acid
CID 159849914
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid (CID 129318198) is 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid is [2H]c1c([2H])c(OCC(=O)O)c(C([2H])([2H])[2H])c([2H])c1Cl.
What is the InChIKey of 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid?
The InChIKey is WHKUVVPPKQRRBV-RLTMCGQMSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/i1D3,2D,3D,4D.
What are the key properties of 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid?
2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid has a molecular weight of 206.66 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid is sourced from PubChem (CID 129318198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).