[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate

C22H21NO6 — CID 3495336

IUPAC[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)o3)c2C)cc1
InChIInChI=1S/C22H21NO6/c1-13-11-18(19(24)12-28-22(26)20-10-5-14(2)29-20)15(3)23(13)17-8-6-16(7-9-17)21(25)27-4/h5-11H,12H2,1-4H3
InChIKeyRTSSMJNBVHLPST-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.82
Rot. Bonds6

About [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate (PubChem CID 3495336) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
PubChem CID3495336
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)o3)c2C)cc1
InChIInChI=1S/C22H21NO6/c1-13-11-18(19(24)12-28-22(26)20-10-5-14(2)29-20)15(3)23(13)17-8-6-16(7-9-17)21(25)27-4/h5-11H,12H2,1-4H3
InChIKeyRTSSMJNBVHLPST-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.82
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-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[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] pyridine-2-carboxylate
CID 2624548
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3888676

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate (CID 3495336) is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C)o3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The InChIKey is RTSSMJNBVHLPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-11-18(19(24)12-28-22(26)20-10-5-14(2)29-20)15(3)23(13)17-8-6-16(7-9-17)21(25)27-4/h5-11H,12H2,1-4H3.
What are the key properties of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 3495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).