ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate

C20H24FNO4 — CID 58853582

IUPACethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(CN)c2)cc1C
InChIInChI=1S/C20H24FNO4/c1-5-24-19(23)20(3,4)26-18-7-6-16(8-13(18)2)25-17-10-14(12-22)9-15(21)11-17/h6-11H,5,12,22H2,1-4H3
InChIKeyLMIGAOXGSPSXOK-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 58853582) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID58853582
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Nameethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(CN)c2)cc1C
InChIInChI=1S/C20H24FNO4/c1-5-24-19(23)20(3,4)26-18-7-6-16(8-13(18)2)25-17-10-14(12-22)9-15(21)11-17/h6-11H,5,12,22H2,1-4H3
InChIKeyLMIGAOXGSPSXOK-UHFFFAOYSA-N
XLogP4.11
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate (CID 58853582) is ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(CN)c2)cc1C.
What is the InChIKey of ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is LMIGAOXGSPSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-5-24-19(23)20(3,4)26-18-7-6-16(8-13(18)2)25-17-10-14(12-22)9-15(21)11-17/h6-11H,5,12,22H2,1-4H3.
What are the key properties of ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 361.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 58853582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).