ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate

C21H26FNO4 — CID 58853654

IUPACethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(C(C)N)c2)cc1C
InChIInChI=1S/C21H26FNO4/c1-6-25-20(24)21(4,5)27-19-8-7-17(9-13(19)2)26-18-11-15(14(3)23)10-16(22)12-18/h7-12,14H,6,23H2,1-5H3
InChIKeyGYXBMTVPPIQHFD-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.67
Rot. Bonds7

About ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 58853654) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID58853654
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Nameethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(C(C)N)c2)cc1C
InChIInChI=1S/C21H26FNO4/c1-6-25-20(24)21(4,5)27-19-8-7-17(9-13(19)2)26-18-11-15(14(3)23)10-16(22)12-18/h7-12,14H,6,23H2,1-5H3
InChIKeyGYXBMTVPPIQHFD-UHFFFAOYSA-N
XLogP4.67
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate (CID 58853654) is ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(C(C)N)c2)cc1C.
What is the InChIKey of ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is GYXBMTVPPIQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4/c1-6-25-20(24)21(4,5)27-19-8-7-17(9-13(19)2)26-18-11-15(14(3)23)10-16(22)12-18/h7-12,14H,6,23H2,1-5H3.
What are the key properties of ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 375.44 g/mol, XLogP of 4.67, 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-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 58853654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).