ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate

C20H24FNO5 — CID 4969240

IUPACethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CNCCOc2ccccc2F)c1
InChIInChI=1S/C20H24FNO5/c1-2-25-20(24)15-6-5-7-17(12-15)27-14-16(23)13-22-10-11-26-19-9-4-3-8-18(19)21/h3-9,12,16,22-23H,2,10-11,13-14H2,1H3
InChIKeyKIPKKWSSKUCLRO-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.41
Rot. Bonds11

About ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate

ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate (PubChem CID 4969240) has the molecular formula C20H24FNO5 and a molecular weight of 377.41 g/mol. Its IUPAC name is ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate
PubChem CID4969240
Molecular FormulaC20H24FNO5
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nameethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CNCCOc2ccccc2F)c1
InChIInChI=1S/C20H24FNO5/c1-2-25-20(24)15-6-5-7-17(12-15)27-14-16(23)13-22-10-11-26-19-9-4-3-8-18(19)21/h3-9,12,16,22-23H,2,10-11,13-14H2,1H3
InChIKeyKIPKKWSSKUCLRO-UHFFFAOYSA-N
XLogP2.41
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate (CID 4969240) is ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate is CCOC(=O)c1cccc(OCC(O)CNCCOc2ccccc2F)c1.
What is the InChIKey of ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate?
The InChIKey is KIPKKWSSKUCLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5/c1-2-25-20(24)15-6-5-7-17(12-15)27-14-16(23)13-22-10-11-26-19-9-4-3-8-18(19)21/h3-9,12,16,22-23H,2,10-11,13-14H2,1H3.
What are the key properties of ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate?
ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate has a molecular weight of 377.41 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(2-fluorophenoxy)ethylamino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 4969240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).