[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

C20H22ClNO6 — CID 9228680

IUPAC[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)N(C)CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClNO6/c1-22(8-9-27-16-6-4-15(21)5-7-16)19(23)13-28-20(24)14-10-17(25-2)12-18(11-14)26-3/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyXQNBIYOVEDAXFB-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.05
Rot. Bonds9

About [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 9228680) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID9228680
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)N(C)CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClNO6/c1-22(8-9-27-16-6-4-15(21)5-7-16)19(23)13-28-20(24)14-10-17(25-2)12-18(11-14)26-3/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyXQNBIYOVEDAXFB-UHFFFAOYSA-N
XLogP3.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 9228680) is [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)N(C)CCOc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is XQNBIYOVEDAXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-22(8-9-27-16-6-4-15(21)5-7-16)19(23)13-28-20(24)14-10-17(25-2)12-18(11-14)26-3/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 407.85 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 9228680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).