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

C19H23NO5 — CID 2553947

IUPAC4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C
InChIInChI=1S/C19H23NO5/c1-5-23-18(21)16-13(3)17(20-14(16)4)19(22)25-11-10-24-15-9-7-6-8-12(15)2/h6-9,20H,5,10-11H2,1-4H3
InChIKeyFGGMDJWJRPNTML-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.35
Rot. Bonds7

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

4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2553947) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2553947
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C
InChIInChI=1S/C19H23NO5/c1-5-23-18(21)16-13(3)17(20-14(16)4)19(22)25-11-10-24-15-9-7-6-8-12(15)2/h6-9,20H,5,10-11H2,1-4H3
InChIKeyFGGMDJWJRPNTML-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 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2553947) is 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is FGGMDJWJRPNTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-5-23-18(21)16-13(3)17(20-14(16)4)19(22)25-11-10-24-15-9-7-6-8-12(15)2/h6-9,20H,5,10-11H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[2-(2-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 4-O-ethyl 2-O-[2-(2-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2553947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).