[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C21H20FNO5 — CID 2661339

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C21H20FNO5/c1-2-26-12-17-16-5-3-4-6-18(16)28-20(17)21(25)27-13-19(24)23-11-14-7-9-15(22)10-8-14/h3-10H,2,11-13H2,1H3,(H,23,24)
InChIKeyAAMGMNBBZYBWSW-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.58
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2661339) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2661339
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C21H20FNO5/c1-2-26-12-17-16-5-3-4-6-18(16)28-20(17)21(25)27-13-19(24)23-11-14-7-9-15(22)10-8-14/h3-10H,2,11-13H2,1H3,(H,23,24)
InChIKeyAAMGMNBBZYBWSW-UHFFFAOYSA-N
XLogP3.58
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 2661339) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)oc2ccccc12.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AAMGMNBBZYBWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-2-26-12-17-16-5-3-4-6-18(16)28-20(17)21(25)27-13-19(24)23-11-14-7-9-15(22)10-8-14/h3-10H,2,11-13H2,1H3,(H,23,24).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2661339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).