1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone

C28H36FNO4 — CID 24764474

IUPAC1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(C)c2c(c(OCCC(C)c3ccc(F)cc3)c1OCCNC1CCCC1)OCC2
InChIInChI=1S/C28H36FNO4/c1-18(21-8-10-22(29)11-9-21)12-15-33-28-26-24(13-16-32-26)19(2)25(20(3)31)27(28)34-17-14-30-23-6-4-5-7-23/h8-11,18,23,30H,4-7,12-17H2,1-3H3
InChIKeyBHAHLDBGBHVHEV-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.76
Rot. Bonds11

About 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone

1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone (PubChem CID 24764474) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID24764474
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Name1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(C)c2c(c(OCCC(C)c3ccc(F)cc3)c1OCCNC1CCCC1)OCC2
InChIInChI=1S/C28H36FNO4/c1-18(21-8-10-22(29)11-9-21)12-15-33-28-26-24(13-16-32-26)19(2)25(20(3)31)27(28)34-17-14-30-23-6-4-5-7-23/h8-11,18,23,30H,4-7,12-17H2,1-3H3
InChIKeyBHAHLDBGBHVHEV-UHFFFAOYSA-N
XLogP5.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone (CID 24764474) is 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone is CC(=O)c1c(C)c2c(c(OCCC(C)c3ccc(F)cc3)c1OCCNC1CCCC1)OCC2.
What is the InChIKey of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The InChIKey is BHAHLDBGBHVHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-18(21-8-10-22(29)11-9-21)12-15-33-28-26-24(13-16-32-26)19(2)25(20(3)31)27(28)34-17-14-30-23-6-4-5-7-23/h8-11,18,23,30H,4-7,12-17H2,1-3H3.
What are the key properties of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone has a molecular weight of 469.60 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(cyclopentylamino)ethoxy]-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24764474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).