methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate

C23H22O7 — CID 139697205

IUPACmethyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)c2c(CCOC(C)=O)oc3ccccc23)cc1C
InChIInChI=1S/C23H22O7/c1-14-12-16(8-9-18(14)29-13-21(25)27-3)23(26)22-17-6-4-5-7-19(17)30-20(22)10-11-28-15(2)24/h4-9,12H,10-11,13H2,1-3H3
InChIKeyDTIRLRDNVSSGQJ-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.63
Rot. Bonds8

About methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate

methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate (PubChem CID 139697205) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate
PubChem CID139697205
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)c2c(CCOC(C)=O)oc3ccccc23)cc1C
InChIInChI=1S/C23H22O7/c1-14-12-16(8-9-18(14)29-13-21(25)27-3)23(26)22-17-6-4-5-7-19(17)30-20(22)10-11-28-15(2)24/h4-9,12H,10-11,13H2,1-3H3
InChIKeyDTIRLRDNVSSGQJ-UHFFFAOYSA-N
XLogP3.63
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate
CID 139697202
2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,5-dimethylphenoxy]acetic acid
CID 14370134
[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
CID 123504444
2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid
CID 143124594
2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid
CID 13336510
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 3445970
[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone
CID 13423021
methyl 2-[4-[4-[(2-butyl-1-benzofuran-3-carbonyl)amino]phenyl]phenoxy]acetate
CID 131727450
methyl 2-(2-benzoyl-3-hydroxyphenoxy)acetate
CID 10827050
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
1-amino-4-(2-methoxy-2-oxoethoxy)naphthalene-2-carboxylic acid
CID 80528186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate (CID 139697205) is methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(C(=O)c2c(CCOC(C)=O)oc3ccccc23)cc1C.
What is the InChIKey of methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate?
The InChIKey is DTIRLRDNVSSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-14-12-16(8-9-18(14)29-13-21(25)27-3)23(26)22-17-6-4-5-7-19(17)30-20(22)10-11-28-15(2)24/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate?
methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate has a molecular weight of 410.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-acetyloxyethyl)-1-benzofuran-3-carbonyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 139697205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).