methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate

C22H23NO7 — CID 7415620

IUPACmethyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)Cc2coc3cc(O)ccc23)c1C
InChIInChI=1S/C22H23NO7/c1-13-8-18(14(2)23(13)7-6-21(26)28-3)19(25)12-30-22(27)9-15-11-29-20-10-16(24)4-5-17(15)20/h4-5,8,10-11,24H,6-7,9,12H2,1-3H3
InChIKeyCRCGCNVUKBHPMC-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.09
Rot. Bonds8

About methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 7415620) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID7415620
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namemethyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)Cc2coc3cc(O)ccc23)c1C
InChIInChI=1S/C22H23NO7/c1-13-8-18(14(2)23(13)7-6-21(26)28-3)19(25)12-30-22(27)9-15-11-29-20-10-16(24)4-5-17(15)20/h4-5,8,10-11,24H,6-7,9,12H2,1-3H3
InChIKeyCRCGCNVUKBHPMC-UHFFFAOYSA-N
XLogP3.09
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7488971
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 4651451
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617861
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901952
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
CID 7782959
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901445
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
CID 42930682
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807175
methyl 3-[2,5-dimethyl-3-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]pyrrol-1-yl]propanoate
CID 7850377
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 7415620) is methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)COC(=O)Cc2coc3cc(O)ccc23)c1C.
What is the InChIKey of methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is CRCGCNVUKBHPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-13-8-18(14(2)23(13)7-6-21(26)28-3)19(25)12-30-22(27)9-15-11-29-20-10-16(24)4-5-17(15)20/h4-5,8,10-11,24H,6-7,9,12H2,1-3H3.
What are the key properties of methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 413.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 7415620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).