1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone

C28H28FNO4 — CID 24992273

IUPAC1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccc(F)cc2)c2occc2c1C
InChIInChI=1S/C28H28FNO4/c1-18(21-7-9-22(29)10-8-21)11-15-34-28-26-24(13-17-32-26)19(2)25(20(3)31)27(28)33-16-12-23-6-4-5-14-30-23/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3
InChIKeyNNXZXRUGAYRHSI-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.67
Rot. Bonds10

About 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone

1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone (PubChem CID 24992273) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
PubChem CID24992273
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccc(F)cc2)c2occc2c1C
InChIInChI=1S/C28H28FNO4/c1-18(21-7-9-22(29)10-8-21)11-15-34-28-26-24(13-17-32-26)19(2)25(20(3)31)27(28)33-16-12-23-6-4-5-14-30-23/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3
InChIKeyNNXZXRUGAYRHSI-UHFFFAOYSA-N
XLogP6.67
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone (CID 24992273) is 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone is CC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccc(F)cc2)c2occc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The InChIKey is NNXZXRUGAYRHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-18(21-7-9-22(29)10-8-21)11-15-34-28-26-24(13-17-32-26)19(2)25(20(3)31)27(28)33-16-12-23-6-4-5-14-30-23/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone has a molecular weight of 461.53 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24992273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).