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

C28H29NO4 — CID 24993586

IUPAC1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccccc2)c2occc2c1C
InChIInChI=1S/C28H29NO4/c1-19(22-9-5-4-6-10-22)12-16-33-28-26-24(14-18-31-26)20(2)25(21(3)30)27(28)32-17-13-23-11-7-8-15-29-23/h4-11,14-15,18-19H,12-13,16-17H2,1-3H3
InChIKeyKQZXLVDEGZGJHD-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.53
Rot. Bonds10

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

1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone (PubChem CID 24993586) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
PubChem CID24993586
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccccc2)c2occc2c1C
InChIInChI=1S/C28H29NO4/c1-19(22-9-5-4-6-10-22)12-16-33-28-26-24(14-18-31-26)20(2)25(21(3)30)27(28)32-17-13-23-11-7-8-15-29-23/h4-11,14-15,18-19H,12-13,16-17H2,1-3H3
InChIKeyKQZXLVDEGZGJHD-UHFFFAOYSA-N
XLogP6.53
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
CID 29006281
1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 59272425
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
[(3R)-3-phenylbutyl] acetate
CID 12598598
N-methyl-3-[(2R)-2-phenylpropyl]-N-(2-pyridin-2-ylethyl)-1,2-oxazole-5-carboxamide
CID 42472241
(1R)-1-[3-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 78934011
3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid
CID 43153171
1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
CID 59583510
ethyl 3-(2-pyridin-2-ylethoxy)butanoate
CID 115001946
3-chloro-2-(2-pyridin-2-ylethoxy)pyridine-4-carboxylic acid
CID 107063375
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
6-methyl-2-(2-pyridin-2-ylethoxy)pyridine-3-carboxylic acid
CID 62701733

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone (CID 24993586) is 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone is CC(=O)c1c(OCCc2ccccn2)c(OCCC(C)c2ccccc2)c2occc2c1C.
What is the InChIKey of 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The InChIKey is KQZXLVDEGZGJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-19(22-9-5-4-6-10-22)12-16-33-28-26-24(14-18-31-26)20(2)25(21(3)30)27(28)32-17-13-23-11-7-8-15-29-23/h4-11,14-15,18-19H,12-13,16-17H2,1-3H3.
What are the key properties of 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone has a molecular weight of 443.54 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24993586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).