4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate

C22H27NO6 — CID 2825671

IUPAC4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(CC)c1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO6/c1-4-17-19(21(25)29-14-15-10-8-7-9-11-15)16(12-13-18(24)27-5-2)20(23-17)22(26)28-6-3/h7-11,23H,4-6,12-14H2,1-3H3
InChIKeyRVQCUWODFQFLIK-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.61
Rot. Bonds10

About 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate

4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2825671) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2825671
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(CC)c1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO6/c1-4-17-19(21(25)29-14-15-10-8-7-9-11-15)16(12-13-18(24)27-5-2)20(23-17)22(26)28-6-3/h7-11,23H,4-6,12-14H2,1-3H3
InChIKeyRVQCUWODFQFLIK-UHFFFAOYSA-N
XLogP3.61
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-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 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate (CID 2825671) is 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c(CC)c1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RVQCUWODFQFLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-17-19(21(25)29-14-15-10-8-7-9-11-15)16(12-13-18(24)27-5-2)20(23-17)22(26)28-6-3/h7-11,23H,4-6,12-14H2,1-3H3.
What are the key properties of 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2825671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).