ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate

C18H30FNO3 — CID 172729113

IUPACethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC
InChIInChI=1S/C18H30FNO3/c1-3-5-6-7-8-9-10-11-12-15-23-20-14-13-16(19)17(20)18(21)22-4-2/h13-14H,3-12,15H2,1-2H3
InChIKeyHOANWVCPAOCYBA-UHFFFAOYSA-N
MW327.44 g/mol
LogP4.76
Rot. Bonds13

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

ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (PubChem CID 172729113) has the molecular formula C18H30FNO3 and a molecular weight of 327.44 g/mol. Its IUPAC name is ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
PubChem CID172729113
Molecular FormulaC18H30FNO3
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Nameethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
SMILESCCCCCCCCCCCOn1ccc(F)c1C(=O)OCC
InChIInChI=1S/C18H30FNO3/c1-3-5-6-7-8-9-10-11-12-15-23-20-14-13-16(19)17(20)18(21)22-4-2/h13-14H,3-12,15H2,1-2H3
InChIKeyHOANWVCPAOCYBA-UHFFFAOYSA-N
XLogP4.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.76
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-undecoxypyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate (CID 172729113) is ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is CCCCCCCCCCCOn1ccc(F)c1C(=O)OCC.
What is the InChIKey of ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
The InChIKey is HOANWVCPAOCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO3/c1-3-5-6-7-8-9-10-11-12-15-23-20-14-13-16(19)17(20)18(21)22-4-2/h13-14H,3-12,15H2,1-2H3.
What are the key properties of ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate?
ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate has a molecular weight of 327.44 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate is sourced from PubChem (CID 172729113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).