methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate

C18H20O3 — CID 71428585

IUPACmethyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate
SMILESCOC(=O)c1c(Oc2ccc(C)cc2)cc(C)c(C)c1C
InChIInChI=1S/C18H20O3/c1-11-6-8-15(9-7-11)21-16-10-12(2)13(3)14(4)17(16)18(19)20-5/h6-10H,1-5H3
InChIKeyISDQQRXSBIADDW-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.50
Rot. Bonds3

About methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate

methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate (PubChem CID 71428585) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate
PubChem CID71428585
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namemethyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate
SMILESCOC(=O)c1c(Oc2ccc(C)cc2)cc(C)c(C)c1C
InChIInChI=1S/C18H20O3/c1-11-6-8-15(9-7-11)21-16-10-12(2)13(3)14(4)17(16)18(19)20-5/h6-10H,1-5H3
InChIKeyISDQQRXSBIADDW-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate?
The IUPAC name of methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate (CID 71428585) is methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate.
What is the SMILES notation for methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate?
The canonical SMILES for methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate is COC(=O)c1c(Oc2ccc(C)cc2)cc(C)c(C)c1C.
What is the InChIKey of methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate?
The InChIKey is ISDQQRXSBIADDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-11-6-8-15(9-7-11)21-16-10-12(2)13(3)14(4)17(16)18(19)20-5/h6-10H,1-5H3.
What are the key properties of methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate?
methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate has a molecular weight of 284.36 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate is sourced from PubChem (CID 71428585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).