2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

C22H38FNO5 — CID 172691157

IUPAC2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OCCOCCOCC
InChIInChI=1S/C22H38FNO5/c1-3-5-6-7-8-9-10-11-12-15-29-24-14-13-20(23)21(24)22(25)28-19-18-27-17-16-26-4-2/h13-14H,3-12,15-19H2,1-2H3
InChIKeyBRTMYBAFPMWFEA-UHFFFAOYSA-N
MW415.55 g/mol
LogP4.80
Rot. Bonds19

About 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (PubChem CID 172691157) has the molecular formula C22H38FNO5 and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
PubChem CID172691157
Molecular FormulaC22H38FNO5
Molecular Weight415.55 g/mol
Exact Mass415.27
IUPAC Name2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OCCOCCOCC
InChIInChI=1S/C22H38FNO5/c1-3-5-6-7-8-9-10-11-12-15-29-24-14-13-20(23)21(24)22(25)28-19-18-27-17-16-26-4-2/h13-14H,3-12,15-19H2,1-2H3
InChIKeyBRTMYBAFPMWFEA-UHFFFAOYSA-N
XLogP4.80
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (CID 172691157) is 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is CCCCCCCCCCCOn1ccc(F)c1C(=O)OCCOCCOCC.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The InChIKey is BRTMYBAFPMWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FNO5/c1-3-5-6-7-8-9-10-11-12-15-29-24-14-13-20(23)21(24)22(25)28-19-18-27-17-16-26-4-2/h13-14H,3-12,15-19H2,1-2H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate has a molecular weight of 415.55 g/mol, XLogP of 4.80, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is sourced from PubChem (CID 172691157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).