ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H32O4S — CID 156724849

IUPACethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCC.CCCc1cc(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)cs1
InChIInChI=1S/C26H26O4S.C2H6/c1-3-7-22-14-21(17-31-22)23-13-18(12-20-10-11-29-26(20)23)16-30-24-9-6-5-8-19(24)15-25(27)28-4-2;1-2/h5-6,8-14,17H,3-4,7,15-16H2,1-2H3;1-2H3
InChIKeyRHHTWXPEIOLAQW-UHFFFAOYSA-N
MW464.63 g/mol
LogP7.82
Rot. Bonds9

About ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 156724849) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID156724849
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Nameethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCC.CCCc1cc(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)cs1
InChIInChI=1S/C26H26O4S.C2H6/c1-3-7-22-14-21(17-31-22)23-13-18(12-20-10-11-29-26(20)23)16-30-24-9-6-5-8-19(24)15-25(27)28-4-2;1-2/h5-6,8-14,17H,3-4,7,15-16H2,1-2H3;1-2H3
InChIKeyRHHTWXPEIOLAQW-UHFFFAOYSA-N
XLogP7.82
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724985
ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 163365249
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 166658063

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 156724849) is ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CC.CCCc1cc(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)cs1.
What is the InChIKey of ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is RHHTWXPEIOLAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4S.C2H6/c1-3-7-22-14-21(17-31-22)23-13-18(12-20-10-11-29-26(20)23)16-30-24-9-6-5-8-19(24)15-25(27)28-4-2;1-2/h5-6,8-14,17H,3-4,7,15-16H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 464.63 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 156724849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).