ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H26O5 — CID 157188122

IUPACethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CC)c2)c2oc(C=O)cc2c1
InChIInChI=1S/C28H26O5/c1-3-19-8-7-10-21(12-19)25-14-20(13-23-15-24(17-29)33-28(23)25)18-32-26-11-6-5-9-22(26)16-27(30)31-4-2/h5-15,17H,3-4,16,18H2,1-2H3
InChIKeyGAWIGTWROGLPES-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.16
Rot. Bonds9

About ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 157188122) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID157188122
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Nameethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CC)c2)c2oc(C=O)cc2c1
InChIInChI=1S/C28H26O5/c1-3-19-8-7-10-21(12-19)25-14-20(13-23-15-24(17-29)33-28(23)25)18-32-26-11-6-5-9-22(26)16-27(30)31-4-2/h5-15,17H,3-4,16,18H2,1-2H3
InChIKeyGAWIGTWROGLPES-UHFFFAOYSA-N
XLogP6.16
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139576505
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719
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-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 157188122) is ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CC)c2)c2oc(C=O)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is GAWIGTWROGLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c1-3-19-8-7-10-21(12-19)25-14-20(13-23-15-24(17-29)33-28(23)25)18-32-26-11-6-5-9-22(26)16-27(30)31-4-2/h5-15,17H,3-4,16,18H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 442.51 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 157188122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).