[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

C26H25NO6 — CID 4651451

IUPAC[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3coc4cc(OC)ccc34)c2C)cc1
InChIInChI=1S/C26H25NO6/c1-16-11-23(17(2)27(16)19-5-7-20(30-3)8-6-19)24(28)15-33-26(29)12-18-14-32-25-13-21(31-4)9-10-22(18)25/h5-11,13-14H,12,15H2,1-4H3
InChIKeyYYOMVICTSVHGLC-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.83
Rot. Bonds8

About [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 4651451) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID4651451
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3coc4cc(OC)ccc34)c2C)cc1
InChIInChI=1S/C26H25NO6/c1-16-11-23(17(2)27(16)19-5-7-20(30-3)8-6-19)24(28)15-33-26(29)12-18-14-32-25-13-21(31-4)9-10-22(18)25/h5-11,13-14H,12,15H2,1-4H3
InChIKeyYYOMVICTSVHGLC-UHFFFAOYSA-N
XLogP4.83
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[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
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7488971
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 42983061
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2397770
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901445
methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7415620
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525475
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901959
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538621
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 4651451) is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3coc4cc(OC)ccc34)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is YYOMVICTSVHGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-16-11-23(17(2)27(16)19-5-7-20(30-3)8-6-19)24(28)15-33-26(29)12-18-14-32-25-13-21(31-4)9-10-22(18)25/h5-11,13-14H,12,15H2,1-4H3.
What are the key properties of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 447.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 4651451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).