[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

C26H23NO4 — CID 4288026

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C26H23NO4/c1-17(26(29)27-14-6-9-19-8-3-5-11-22(19)27)31-24(28)15-20-16-30-23-13-12-18-7-2-4-10-21(18)25(20)23/h2-5,7-8,10-13,16-17H,6,9,14-15H2,1H3
InChIKeyISLHDMJVVFMWKL-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.04
Rot. Bonds4

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 4288026) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID4288026
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C26H23NO4/c1-17(26(29)27-14-6-9-19-8-3-5-11-22(19)27)31-24(28)15-20-16-30-23-13-12-18-7-2-4-10-21(18)25(20)23/h2-5,7-8,10-13,16-17H,6,9,14-15H2,1H3
InChIKeyISLHDMJVVFMWKL-UHFFFAOYSA-N
XLogP5.04
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate with MolForge

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Related Compounds

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901776
2-benzo[e][1]benzofuran-1-yl-1-(2,3-dihydroindol-1-yl)ethanone
CID 933045
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737771
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901784
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737744
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901535
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525625
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737752
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 46645081
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16516050
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524104

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 4288026) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is CC(OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is ISLHDMJVVFMWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-17(26(29)27-14-6-9-19-8-3-5-11-22(19)27)31-24(28)15-20-16-30-23-13-12-18-7-2-4-10-21(18)25(20)23/h2-5,7-8,10-13,16-17H,6,9,14-15H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 413.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 4288026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).