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

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
2-tert-butyl 4-ethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 9965947
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239

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).