2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate

C23H40FNO4 — CID 138687627

IUPAC2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCc1c[nH]c(C(=O)OCCOCCOCC)c1F
InChIInChI=1S/C23H40FNO4/c1-3-5-6-7-8-9-10-11-12-13-14-20-19-25-22(21(20)24)23(26)29-18-17-28-16-15-27-4-2/h19,25H,3-18H2,1-2H3
InChIKeyHKKRZUBKPWMQHP-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.83
Rot. Bonds19

About 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate

2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate (PubChem CID 138687627) has the molecular formula C23H40FNO4 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
PubChem CID138687627
Molecular FormulaC23H40FNO4
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCc1c[nH]c(C(=O)OCCOCCOCC)c1F
InChIInChI=1S/C23H40FNO4/c1-3-5-6-7-8-9-10-11-12-13-14-20-19-25-22(21(20)24)23(26)29-18-17-28-16-15-27-4-2/h19,25H,3-18H2,1-2H3
InChIKeyHKKRZUBKPWMQHP-UHFFFAOYSA-N
XLogP5.83
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 138687447
3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
CID 138687450
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
ethyl 4-(2-ethyl-4-heptylphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
CID 155367818
[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-fluoro-4-tridecyl-1H-pyrrole-2-carboxylate
CID 158170169
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687636
2-ethoxyethyl 2H-pyrrolo[3,4-c]pyridine-1-carboxylate
CID 141369679
2-[2-(2-ethoxyethoxy)ethoxy]ethyl hexadecanoate
CID 150033358
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
2-nonoxyethyl benzoate
CID 140608587

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate (CID 138687627) is 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCc1c[nH]c(C(=O)OCCOCCOCC)c1F.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate?
The InChIKey is HKKRZUBKPWMQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FNO4/c1-3-5-6-7-8-9-10-11-12-13-14-20-19-25-22(21(20)24)23(26)29-18-17-28-16-15-27-4-2/h19,25H,3-18H2,1-2H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate?
2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate has a molecular weight of 413.57 g/mol, XLogP of 5.83, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138687627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).