[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C22H26FNO5 — CID 7759022

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C22H26FNO5/c1-3-27-19-10-7-17(13-20(19)28-4-2)11-12-24-21(25)15-29-22(26)14-16-5-8-18(23)9-6-16/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,25)
InChIKeyOFSNQWSRIXBXDY-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.07
Rot. Bonds11

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 7759022) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID7759022
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C22H26FNO5/c1-3-27-19-10-7-17(13-20(19)28-4-2)11-12-24-21(25)15-29-22(26)14-16-5-8-18(23)9-6-16/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,25)
InChIKeyOFSNQWSRIXBXDY-UHFFFAOYSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 7759022) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(F)cc2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is OFSNQWSRIXBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-3-27-19-10-7-17(13-20(19)28-4-2)11-12-24-21(25)15-29-22(26)14-16-5-8-18(23)9-6-16/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,25).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 403.45 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 7759022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).