ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate

C21H24O4 — CID 91324608

IUPACethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
SMILESCC.CCOC(=O)Cc1cc(OCc2ccccc2)c2occc2c1
InChIInChI=1S/C19H18O4.C2H6/c1-2-21-18(20)12-15-10-16-8-9-22-19(16)17(11-15)23-13-14-6-4-3-5-7-14;1-2/h3-11H,2,12-13H2,1H3;1-2H3
InChIKeyBRPOMOHJXIKCKU-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.14
Rot. Bonds6

About ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate

ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate (PubChem CID 91324608) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate.

Molecular Properties

Compound Nameethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
PubChem CID91324608
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Nameethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
SMILESCC.CCOC(=O)Cc1cc(OCc2ccccc2)c2occc2c1
InChIInChI=1S/C19H18O4.C2H6/c1-2-21-18(20)12-15-10-16-8-9-22-19(16)17(11-15)23-13-14-6-4-3-5-7-14;1-2/h3-11H,2,12-13H2,1H3;1-2H3
InChIKeyBRPOMOHJXIKCKU-UHFFFAOYSA-N
XLogP5.14
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(7-hydroxy-1-benzofuran-5-yl)acetate
CID 58820000
ethyl 2-[7-(3,5-dimethylphenoxy)-1-benzofuran-5-yl]acetate
CID 58820086
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724849
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate?
The IUPAC name of ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate (CID 91324608) is ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate.
What is the SMILES notation for ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate?
The canonical SMILES for ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate is CC.CCOC(=O)Cc1cc(OCc2ccccc2)c2occc2c1.
What is the InChIKey of ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate?
The InChIKey is BRPOMOHJXIKCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4.C2H6/c1-2-21-18(20)12-15-10-16-8-9-22-19(16)17(11-15)23-13-14-6-4-3-5-7-14;1-2/h3-11H,2,12-13H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate?
ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate has a molecular weight of 340.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate is sourced from PubChem (CID 91324608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).