2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H20N2O5 — CID 2483222

IUPAC2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C18H20N2O5/c1-4-24-17(22)15-11(2)16(19-12(15)3)18(23)25-10-14(21)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,21)
InChIKeyJFLPBIGPRGPKRV-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.60
Rot. Bonds6

About 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2483222) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2483222
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C18H20N2O5/c1-4-24-17(22)15-11(2)16(19-12(15)3)18(23)25-10-14(21)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,21)
InChIKeyJFLPBIGPRGPKRV-UHFFFAOYSA-N
XLogP2.60
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2483222) is 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2)c1C.
What is the InChIKey of 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is JFLPBIGPRGPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-24-17(22)15-11(2)16(19-12(15)3)18(23)25-10-14(21)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,21).
What are the key properties of 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-anilino-2-oxoethyl) 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2483222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).