2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H23NO5 — CID 2548612

IUPAC2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCCOc2cccc(C)c2)c1C
InChIInChI=1S/C19H23NO5/c1-5-23-19(22)17-13(3)16(14(4)20-17)18(21)25-10-9-24-15-8-6-7-12(2)11-15/h6-8,11,20H,5,9-10H2,1-4H3
InChIKeyQSRAHTZBAHBCMY-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.35
Rot. Bonds7

About 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2548612) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2548612
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCCOc2cccc(C)c2)c1C
InChIInChI=1S/C19H23NO5/c1-5-23-19(22)17-13(3)16(14(4)20-17)18(21)25-10-9-24-15-8-6-7-12(2)11-15/h6-8,11,20H,5,9-10H2,1-4H3
InChIKeyQSRAHTZBAHBCMY-UHFFFAOYSA-N
XLogP3.35
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2548612) is 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCCOc2cccc(C)c2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is QSRAHTZBAHBCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-5-23-19(22)17-13(3)16(14(4)20-17)18(21)25-10-9-24-15-8-6-7-12(2)11-15/h6-8,11,20H,5,9-10H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2548612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).