[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate

C20H22FNO4 — CID 7856384

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO4/c1-14-3-4-15(2)18(11-14)25-10-9-20(24)26-13-19(23)22-12-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeySDCIDMCYMHSKPB-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.07
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 7856384) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID7856384
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO4/c1-14-3-4-15(2)18(11-14)25-10-9-20(24)26-13-19(23)22-12-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeySDCIDMCYMHSKPB-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (CID 7856384) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is SDCIDMCYMHSKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-14-3-4-15(2)18(11-14)25-10-9-20(24)26-13-19(23)22-12-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 359.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 7856384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).