methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H26N2O4 — CID 73058443

IUPACmethyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(N(C)C)c3)c2C)cc1
InChIInChI=1S/C24H26N2O4/c1-16-13-22(23(27)15-30-21-8-6-7-20(14-21)25(3)4)17(2)26(16)19-11-9-18(10-12-19)24(28)29-5/h6-14H,15H2,1-5H3
InChIKeyADBKGONLOTVEMM-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.21
Rot. Bonds7

About methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 73058443) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID73058443
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(N(C)C)c3)c2C)cc1
InChIInChI=1S/C24H26N2O4/c1-16-13-22(23(27)15-30-21-8-6-7-20(14-21)25(3)4)17(2)26(16)19-11-9-18(10-12-19)24(28)29-5/h6-14H,15H2,1-5H3
InChIKeyADBKGONLOTVEMM-UHFFFAOYSA-N
XLogP4.21
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
methyl 4-[3-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7892038
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone
CID 110656374
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3582383
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
CID 32828508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 73058443) is methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(N(C)C)c3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is ADBKGONLOTVEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-13-22(23(27)15-30-21-8-6-7-20(14-21)25(3)4)17(2)26(16)19-11-9-18(10-12-19)24(28)29-5/h6-14H,15H2,1-5H3.
What are the key properties of methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 73058443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).