diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C24H24N2O8 — CID 2998550

IUPACdiethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N2O8/c1-4-31-23(29)19-14(3)20(24(30)32-5-2)25-17(19)13-34-22(28)15-9-6-7-10-16(15)26-21(27)18-11-8-12-33-18/h6-12,25H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyIAJGBQVMVUOWET-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.88
Rot. Bonds9

About diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2998550) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2998550
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Namediethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N2O8/c1-4-31-23(29)19-14(3)20(24(30)32-5-2)25-17(19)13-34-22(28)15-9-6-7-10-16(15)26-21(27)18-11-8-12-33-18/h6-12,25H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyIAJGBQVMVUOWET-UHFFFAOYSA-N
XLogP3.88
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2992266
ethyl 4-[2-[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7999665
ethyl 4-{[(2-furylmethyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16195769
ethyl 6-(2-furyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2997481
Oxolan-2-ylmethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3239254
prop-2-en-1-yl 6-(furan-2-yl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4714602
Pentyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5307230
2-methoxyethyl 6-(furan-2-yl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5307417
[(E)-but-2-enyl] 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5307612
2-methylpropyl 6-(furan-2-yl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5308593
methyl 3-({[4-(furan-2-ylcarbonyl)piperazin-1-yl]acetyl}amino)-1H-indole-2-carboxylate
CID 664619
4-O-ethyl 2-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418588

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 2998550) is diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IAJGBQVMVUOWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-4-31-23(29)19-14(3)20(24(30)32-5-2)25-17(19)13-34-22(28)15-9-6-7-10-16(15)26-21(27)18-11-8-12-33-18/h6-12,25H,4-5,13H2,1-3H3,(H,26,27).
What are the key properties of diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 468.46 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(furan-2-carbonylamino)benzoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2998550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).