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

C28H36FNO4 — CID 24993583

IUPAC1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(C)c2c(c(OCCCCc3ccc(F)cc3)c1OCCNC1CCCC1)OCC2
InChIInChI=1S/C28H36FNO4/c1-19-24-14-17-33-26(24)28(32-16-6-5-7-21-10-12-22(29)13-11-21)27(25(19)20(2)31)34-18-15-30-23-8-3-4-9-23/h10-13,23,30H,3-9,14-18H2,1-2H3
InChIKeyYCHIHCRFQRUJDM-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.58
Rot. Bonds12

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

1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone (PubChem CID 24993583) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID24993583
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Name1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(C)c2c(c(OCCCCc3ccc(F)cc3)c1OCCNC1CCCC1)OCC2
InChIInChI=1S/C28H36FNO4/c1-19-24-14-17-33-26(24)28(32-16-6-5-7-21-10-12-22(29)13-11-21)27(25(19)20(2)31)34-18-15-30-23-8-3-4-9-23/h10-13,23,30H,3-9,14-18H2,1-2H3
InChIKeyYCHIHCRFQRUJDM-UHFFFAOYSA-N
XLogP5.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone (CID 24993583) is 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(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-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone is CC(=O)c1c(C)c2c(c(OCCCCc3ccc(F)cc3)c1OCCNC1CCCC1)OCC2.
What is the InChIKey of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The InChIKey is YCHIHCRFQRUJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-19-24-14-17-33-26(24)28(32-16-6-5-7-21-10-12-22(29)13-11-21)27(25(19)20(2)31)34-18-15-30-23-8-3-4-9-23/h10-13,23,30H,3-9,14-18H2,1-2H3.
What are the key properties of 1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone?
1-[6-[2-(cyclopentylamino)ethoxy]-7-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone has a molecular weight of 469.60 g/mol, XLogP of 5.58, 12 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-[4-(4-fluorophenyl)butoxy]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24993583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).