ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate

C18H28FNO3 — CID 142604491

IUPACethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(=O)c1c[nH]c(C(=O)OCC)c1F
InChIInChI=1S/C18H28FNO3/c1-3-5-6-7-8-9-10-11-12-15(21)14-13-20-17(16(14)19)18(22)23-4-2/h13,20H,3-12H2,1-2H3
InChIKeyRSKUYTNFKNEWKT-UHFFFAOYSA-N
MW325.42 g/mol
LogP5.04
Rot. Bonds12

About ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate

ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate (PubChem CID 142604491) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
PubChem CID142604491
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Nameethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(=O)c1c[nH]c(C(=O)OCC)c1F
InChIInChI=1S/C18H28FNO3/c1-3-5-6-7-8-9-10-11-12-15(21)14-13-20-17(16(14)19)18(22)23-4-2/h13,20H,3-12H2,1-2H3
InChIKeyRSKUYTNFKNEWKT-UHFFFAOYSA-N
XLogP5.04
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
CID 67784434
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
CID 155367818
2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
CID 138687627
5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
CID 159429239
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
1-(2,4,5-trifluorophenyl)decan-1-one
CID 103301401
1-(5-ethoxy-1H-indol-3-yl)heptan-1-one
CID 114752203
ethyl 2-undecyl-1H-pyrrole-3-carboxylate
CID 11449260
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate (CID 142604491) is ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCC(=O)c1c[nH]c(C(=O)OCC)c1F.
What is the InChIKey of ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate?
The InChIKey is RSKUYTNFKNEWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-3-5-6-7-8-9-10-11-12-15(21)14-13-20-17(16(14)19)18(22)23-4-2/h13,20H,3-12H2,1-2H3.
What are the key properties of ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate?
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142604491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).