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

C24H20N2O5 — CID 2470136

IUPAC[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C24H20N2O5/c1-15-12-21(16(2)26(15)20-10-8-18(9-11-20)23(28)30-3)22(27)14-31-24(29)19-6-4-17(13-25)5-7-19/h4-12H,14H2,1-3H3
InChIKeyWSGHKLKRRCSREI-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.79
Rot. Bonds6

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

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2470136) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
PubChem CID2470136
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C24H20N2O5/c1-15-12-21(16(2)26(15)20-10-8-18(9-11-20)23(28)30-3)22(27)14-31-24(29)19-6-4-17(13-25)5-7-19/h4-12H,14H2,1-3H3
InChIKeyWSGHKLKRRCSREI-UHFFFAOYSA-N
XLogP3.79
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.79
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

methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
[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] 5-methylfuran-2-carboxylate
CID 3495336
[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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2402381

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate (CID 2470136) is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C#N)cc3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is WSGHKLKRRCSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-15-12-21(16(2)26(15)20-10-8-18(9-11-20)23(28)30-3)22(27)14-31-24(29)19-6-4-17(13-25)5-7-19/h4-12H,14H2,1-3H3.
What are the key properties of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate?
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 416.43 g/mol, XLogP of 3.79, 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] 4-cyanobenzoate is sourced from PubChem (CID 2470136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).