[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C19H22FNO4 — CID 9104143

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C19H22FNO4/c1-3-9-21(10-13-7-8-13)16(22)11-24-19(23)17-12(2)14-5-4-6-15(20)18(14)25-17/h4-6,13H,3,7-11H2,1-2H3
InChIKeyMAQSSEITPBJZPO-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.69
Rot. Bonds7

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 9104143) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID9104143
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C19H22FNO4/c1-3-9-21(10-13-7-8-13)16(22)11-24-19(23)17-12(2)14-5-4-6-15(20)18(14)25-17/h4-6,13H,3,7-11H2,1-2H3
InChIKeyMAQSSEITPBJZPO-UHFFFAOYSA-N
XLogP3.69
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 9104143) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is CCCN(CC1CC1)C(=O)COC(=O)c1oc2c(F)cccc2c1C.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MAQSSEITPBJZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-3-9-21(10-13-7-8-13)16(22)11-24-19(23)17-12(2)14-5-4-6-15(20)18(14)25-17/h4-6,13H,3,7-11H2,1-2H3.
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9104143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).