ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate

C21H36FNO3 — CID 172784357

IUPACethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC
InChIInChI=1S/C21H36FNO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-26-23-17-16-19(22)20(23)21(24)25-4-2/h16-17H,3-15,18H2,1-2H3
InChIKeyORKSSYWQQJSISF-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.93
Rot. Bonds16

About ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate

ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate (PubChem CID 172784357) has the molecular formula C21H36FNO3 and a molecular weight of 369.52 g/mol. Its IUPAC name is ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate
PubChem CID172784357
Molecular FormulaC21H36FNO3
Molecular Weight369.52 g/mol
Exact Mass369.27
IUPAC Nameethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC
InChIInChI=1S/C21H36FNO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-26-23-17-16-19(22)20(23)21(24)25-4-2/h16-17H,3-15,18H2,1-2H3
InChIKeyORKSSYWQQJSISF-UHFFFAOYSA-N
XLogP5.93
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate (CID 172784357) is ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate is CCCCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC.
What is the InChIKey of ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate?
The InChIKey is ORKSSYWQQJSISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FNO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-26-23-17-16-19(22)20(23)21(24)25-4-2/h16-17H,3-15,18H2,1-2H3.
What are the key properties of ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate?
ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate has a molecular weight of 369.52 g/mol, XLogP of 5.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate is sourced from PubChem (CID 172784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).