4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H19NO5 — CID 2700850

IUPAC4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C18H19NO5/c1-4-23-17(21)15-11(2)16(19-12(15)3)18(22)24-10-14(20)13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3
InChIKeyXUBMWKYFGUSFCT-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.85
Rot. Bonds6

About 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2700850) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2700850
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C18H19NO5/c1-4-23-17(21)15-11(2)16(19-12(15)3)18(22)24-10-14(20)13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3
InChIKeyXUBMWKYFGUSFCT-UHFFFAOYSA-N
XLogP2.85
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-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-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2700850) is 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is XUBMWKYFGUSFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-4-23-17(21)15-11(2)16(19-12(15)3)18(22)24-10-14(20)13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2700850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).