methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate

C11H13ClO3 — CID 129318200

IUPACmethyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate
SMILES[2H]c1c([2H])c(OC(C)C(=O)OC)c(C)c([2H])c1Cl
InChIInChI=1S/C11H13ClO3/c1-7-6-9(12)4-5-10(7)15-8(2)11(13)14-3/h4-6,8H,1-3H3/i4D,5D,6D
InChIKeyYWGAULPFWIQKRB-WVALGTIDSA-N
MW231.69 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate

methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate (PubChem CID 129318200) has the molecular formula C11H13ClO3 and a molecular weight of 231.69 g/mol. Its IUPAC name is methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate
PubChem CID129318200
Molecular FormulaC11H13ClO3
Molecular Weight231.69 g/mol
Exact Mass231.07
IUPAC Namemethyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate
SMILES[2H]c1c([2H])c(OC(C)C(=O)OC)c(C)c([2H])c1Cl
InChIInChI=1S/C11H13ClO3/c1-7-6-9(12)4-5-10(7)15-8(2)11(13)14-3/h4-6,8H,1-3H3/i4D,5D,6D
InChIKeyYWGAULPFWIQKRB-WVALGTIDSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate?
The IUPAC name of methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate (CID 129318200) is methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate.
What is the SMILES notation for methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate?
The canonical SMILES for methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate is [2H]c1c([2H])c(OC(C)C(=O)OC)c(C)c([2H])c1Cl.
What is the InChIKey of methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate?
The InChIKey is YWGAULPFWIQKRB-WVALGTIDSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-6-9(12)4-5-10(7)15-8(2)11(13)14-3/h4-6,8H,1-3H3/i4D,5D,6D.
What are the key properties of methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate?
methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate has a molecular weight of 231.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2,3,5-trideuterio-6-methylphenoxy)propanoate is sourced from PubChem (CID 129318200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).