dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate

C24H23NO6 — CID 102138310

IUPACdimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)c(C(=O)OC)n(-c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C24H23NO6/c1-15-10-12-17(13-11-15)25-21(16-8-6-5-7-9-16)18(14-19(26)29-2)20(23(27)30-3)22(25)24(28)31-4/h5-13H,14H2,1-4H3
InChIKeyNZSSERJBQLAQTR-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.74
Rot. Bonds6

About dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate

dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate (PubChem CID 102138310) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
PubChem CID102138310
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Namedimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)c(C(=O)OC)n(-c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C24H23NO6/c1-15-10-12-17(13-11-15)25-21(16-8-6-5-7-9-16)18(14-19(26)29-2)20(23(27)30-3)22(25)24(28)31-4/h5-13H,14H2,1-4H3
InChIKeyNZSSERJBQLAQTR-UHFFFAOYSA-N
XLogP3.74
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(3-methylphenyl)-4,5-diphenylpyrrole-2,3-dicarboxylate
CID 122397153
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
CID 102104209
dimethyl 4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102489606
methyl 3-(4-bromophenyl)-2-(4-methylphenyl)-5-phenylimidazole-4-carboxylate
CID 102223701
dimethyl 2,6-dioxo-1,3-diphenylpyrimidine-4,5-dicarboxylate
CID 134839740
1-[4-acetyl-1-(4-methoxyphenyl)-5-methyl-2-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 138961557
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
dimethyl 2-fluoro-5-(4-methoxyphenyl)-1-phenylpyrrole-3,4-dicarboxylate
CID 10524017
2-(4-methylphenyl)-1,3-diphenylisoindole
CID 66688273
methyl 5-methyl-1,4,6-triphenyl-2-phenyliminopyridine-3-carboxylate
CID 68662676
methyl 4-(3,5-dichloro-6-oxo-1-phenylpyrazin-2-yl)benzoate
CID 45269852
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate (CID 102138310) is dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate is COC(=O)Cc1c(C(=O)OC)c(C(=O)OC)n(-c2ccc(C)cc2)c1-c1ccccc1.
What is the InChIKey of dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate?
The InChIKey is NZSSERJBQLAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-15-10-12-17(13-11-15)25-21(16-8-6-5-7-9-16)18(14-19(26)29-2)20(23(27)30-3)22(25)24(28)31-4/h5-13H,14H2,1-4H3.
What are the key properties of dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate?
dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 102138310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).