dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate

C18H21NO6 — CID 10882562

IUPACdimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(CCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO6/c1-4-25-15-13(17(21)23-2)14(18(22)24-3)19(16(15)20)11-10-12-8-6-5-7-9-12/h5-9,14H,4,10-11H2,1-3H3
InChIKeySSTMGCPMDGTLJN-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.08
Rot. Bonds7

About dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate

dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate (PubChem CID 10882562) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
PubChem CID10882562
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(CCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO6/c1-4-25-15-13(17(21)23-2)14(18(22)24-3)19(16(15)20)11-10-12-8-6-5-7-9-12/h5-9,14H,4,10-11H2,1-3H3
InChIKeySSTMGCPMDGTLJN-UHFFFAOYSA-N
XLogP1.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate (CID 10882562) is dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate is CCOC1=C(C(=O)OC)C(C(=O)OC)N(CCc2ccccc2)C1=O.
What is the InChIKey of dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is SSTMGCPMDGTLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-25-15-13(17(21)23-2)14(18(22)24-3)19(16(15)20)11-10-12-8-6-5-7-9-12/h5-9,14H,4,10-11H2,1-3H3.
What are the key properties of dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate?
dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethoxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10882562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).