ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C27H25IO5 — CID 139560775

IUPACethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(COCc3ccccc3)cc2c1
InChIInChI=1S/C27H25IO5/c1-2-31-26(29)15-21-10-6-7-11-25(21)32-17-20-12-22-14-23(33-27(22)24(28)13-20)18-30-16-19-8-4-3-5-9-19/h3-14H,2,15-18H2,1H3
InChIKeyONQUTGXVFMVLFL-UHFFFAOYSA-N
MW556.40 g/mol
LogP6.44
Rot. Bonds10

About ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560775) has the molecular formula C27H25IO5 and a molecular weight of 556.40 g/mol. Its IUPAC name is ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID139560775
Molecular FormulaC27H25IO5
Molecular Weight556.40 g/mol
Exact Mass556.07
IUPAC Nameethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(COCc3ccccc3)cc2c1
InChIInChI=1S/C27H25IO5/c1-2-31-26(29)15-21-10-6-7-11-25(21)32-17-20-12-22-14-23(33-27(22)24(28)13-20)18-30-16-19-8-4-3-5-9-19/h3-14H,2,15-18H2,1H3
InChIKeyONQUTGXVFMVLFL-UHFFFAOYSA-N
XLogP6.44
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561063
ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560150
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
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-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156569985
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
tert-butyl 2-[2-[[7-methyl-5-(phenoxymethyl)-1-benzofuran-2-yl]methoxy]phenyl]acetate;ethane
CID 156725378
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157188122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560775) is ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(COCc3ccccc3)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is ONQUTGXVFMVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IO5/c1-2-31-26(29)15-21-10-6-7-11-25(21)32-17-20-12-22-14-23(33-27(22)24(28)13-20)18-30-16-19-8-4-3-5-9-19/h3-14H,2,15-18H2,1H3.
What are the key properties of ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 556.40 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).