2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid

C9H8Cl2O3 — CID 169438238

IUPAC2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid
SMILES[2H]c1c([2H])c(OC([2H])(C(=O)O)C([2H])([2H])[2H])c(Cl)c([2H])c1Cl
InChIInChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/i1D3,2D,3D,4D,5D
InChIKeyMZHCENGPTKEIGP-AAYPNNLASA-N
MW242.11 g/mol
LogP2.85
Rot. Bonds4

About 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid

2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid (PubChem CID 169438238) has the molecular formula C9H8Cl2O3 and a molecular weight of 242.11 g/mol. Its IUPAC name is 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid.

Molecular Properties

Compound Name2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid
PubChem CID169438238
Molecular FormulaC9H8Cl2O3
Molecular Weight242.11 g/mol
Exact Mass241.03
IUPAC Name2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid
SMILES[2H]c1c([2H])c(OC([2H])(C(=O)O)C([2H])([2H])[2H])c(Cl)c([2H])c1Cl
InChIInChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/i1D3,2D,3D,4D,5D
InChIKeyMZHCENGPTKEIGP-AAYPNNLASA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-chloro-2,3,5-trideuterio-6-(trideuteriomethyl)phenoxy]acetic acid
CID 129318198
methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate
CID 129318200
2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
CID 140931109
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate
CID 140931086
(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
CID 140931102
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid
CID 131708912
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid?
The IUPAC name of 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid (CID 169438238) is 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid.
What is the SMILES notation for 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid?
The canonical SMILES for 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid is [2H]c1c([2H])c(OC([2H])(C(=O)O)C([2H])([2H])[2H])c(Cl)c([2H])c1Cl.
What is the InChIKey of 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid?
The InChIKey is MZHCENGPTKEIGP-AAYPNNLASA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/i1D3,2D,3D,4D,5D.
What are the key properties of 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid?
2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid has a molecular weight of 242.11 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetradeuterio-2-(2,4-dichloro-3,5,6-trideuteriophenoxy)propanoic acid is sourced from PubChem (CID 169438238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).