ethyl 4-decyl-1-fluoropyrrole-2-carboxylate

C17H28FNO2 — CID 172768068

IUPACethyl 4-decyl-1-fluoropyrrole-2-carboxylate
SMILESCCCCCCCCCCc1cc(C(=O)OCC)n(F)c1
InChIInChI=1S/C17H28FNO2/c1-3-5-6-7-8-9-10-11-12-15-13-16(19(18)14-15)17(20)21-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMOTMKMONRMUAGU-UHFFFAOYSA-N
MW297.41 g/mol
LogP5.08
Rot. Bonds11

About ethyl 4-decyl-1-fluoropyrrole-2-carboxylate

ethyl 4-decyl-1-fluoropyrrole-2-carboxylate (PubChem CID 172768068) has the molecular formula C17H28FNO2 and a molecular weight of 297.41 g/mol. Its IUPAC name is ethyl 4-decyl-1-fluoropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-decyl-1-fluoropyrrole-2-carboxylate
PubChem CID172768068
Molecular FormulaC17H28FNO2
Molecular Weight297.41 g/mol
Exact Mass297.21
IUPAC Nameethyl 4-decyl-1-fluoropyrrole-2-carboxylate
SMILESCCCCCCCCCCc1cc(C(=O)OCC)n(F)c1
InChIInChI=1S/C17H28FNO2/c1-3-5-6-7-8-9-10-11-12-15-13-16(19(18)14-15)17(20)21-4-2/h13-14H,3-12H2,1-2H3
InChIKeyMOTMKMONRMUAGU-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate
CID 172838749
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
CID 155368059
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-decyl-1-fluoropyrrole-2-carboxylate?
The IUPAC name of ethyl 4-decyl-1-fluoropyrrole-2-carboxylate (CID 172768068) is ethyl 4-decyl-1-fluoropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-decyl-1-fluoropyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-decyl-1-fluoropyrrole-2-carboxylate is CCCCCCCCCCc1cc(C(=O)OCC)n(F)c1.
What is the InChIKey of ethyl 4-decyl-1-fluoropyrrole-2-carboxylate?
The InChIKey is MOTMKMONRMUAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO2/c1-3-5-6-7-8-9-10-11-12-15-13-16(19(18)14-15)17(20)21-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 4-decyl-1-fluoropyrrole-2-carboxylate?
ethyl 4-decyl-1-fluoropyrrole-2-carboxylate has a molecular weight of 297.41 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-decyl-1-fluoropyrrole-2-carboxylate is sourced from PubChem (CID 172768068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).