ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate

C20H34FNO2 — CID 155368059

IUPACethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
SMILESCCCCCCCCCCCCCn1cc(F)c(C(=O)OCC)c1
InChIInChI=1S/C20H34FNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-16-18(19(21)17-22)20(23)24-4-2/h16-17H,3-15H2,1-2H3
InChIKeyFPOXJYURNSHCRW-UHFFFAOYSA-N
MW339.50 g/mol
LogP6.11
Rot. Bonds14

About ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate

ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate (PubChem CID 155368059) has the molecular formula C20H34FNO2 and a molecular weight of 339.50 g/mol. Its IUPAC name is ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
PubChem CID155368059
Molecular FormulaC20H34FNO2
Molecular Weight339.50 g/mol
Exact Mass339.26
IUPAC Nameethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
SMILESCCCCCCCCCCCCCn1cc(F)c(C(=O)OCC)c1
InChIInChI=1S/C20H34FNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-16-18(19(21)17-22)20(23)24-4-2/h16-17H,3-15H2,1-2H3
InChIKeyFPOXJYURNSHCRW-UHFFFAOYSA-N
XLogP6.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 56.11
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-amino-1-(3-methoxypropyl)pyrrole-3-carboxylate;hydrochloride
CID 67079518
1-hexyl-3,4-dimethylpyrrole
CID 11252331
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CID 22101197
tridecyl 2-fluorobenzoate
CID 579690
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
ethyl 4-decyl-1-fluoropyrrole-2-carboxylate
CID 172768068
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
ethyl 4-decoxy-1-fluoropyrrole-2-carboxylate
CID 172838749
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate (CID 155368059) is ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate is CCCCCCCCCCCCCn1cc(F)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate?
The InChIKey is FPOXJYURNSHCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-16-18(19(21)17-22)20(23)24-4-2/h16-17H,3-15H2,1-2H3.
What are the key properties of ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate?
ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate has a molecular weight of 339.50 g/mol, XLogP of 6.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate is sourced from PubChem (CID 155368059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).