[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

C22H22FNO5 — CID 55373631

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OC(C)C(=O)N(C)Cc3cccc(F)c3)coc2c1
InChIInChI=1S/C22H22FNO5/c1-14(22(26)24(2)12-15-5-4-6-17(23)9-15)29-21(25)10-16-13-28-20-11-18(27-3)7-8-19(16)20/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeySRBUWIKCXRFCNU-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.71
Rot. Bonds7

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 55373631) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID55373631
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OC(C)C(=O)N(C)Cc3cccc(F)c3)coc2c1
InChIInChI=1S/C22H22FNO5/c1-14(22(26)24(2)12-15-5-4-6-17(23)9-15)29-21(25)10-16-13-28-20-11-18(27-3)7-8-19(16)20/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeySRBUWIKCXRFCNU-UHFFFAOYSA-N
XLogP3.71
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
N-[2-(3-fluorophenyl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 27857986
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902035
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901991
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55373200
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901769
(2R)-N-[(3-fluorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 8537713
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 9109355
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 42972233
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902071

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 55373631) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)OC(C)C(=O)N(C)Cc3cccc(F)c3)coc2c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is SRBUWIKCXRFCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-14(22(26)24(2)12-15-5-4-6-17(23)9-15)29-21(25)10-16-13-28-20-11-18(27-3)7-8-19(16)20/h4-9,11,13-14H,10,12H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 399.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 55373631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).