ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate

C15H9ClF8N2O2 — CID 10789086

IUPACethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)Cl)nc2ccccn12
InChIInChI=1S/C15H9ClF8N2O2/c1-2-28-12(27)10-9(25-7-5-3-4-6-26(7)10)8(17)11(18)13(19,20)14(21,22)15(16,23)24/h3-6H,2H2,1H3/b11-8+
InChIKeyOKFJVBZKYIMYQP-DHZHZOJOSA-N
MW436.69 g/mol
LogP5.22
Rot. Bonds6

About ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate

ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 10789086) has the molecular formula C15H9ClF8N2O2 and a molecular weight of 436.69 g/mol. Its IUPAC name is ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID10789086
Molecular FormulaC15H9ClF8N2O2
Molecular Weight436.69 g/mol
Exact Mass436.02
IUPAC Nameethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)Cl)nc2ccccn12
InChIInChI=1S/C15H9ClF8N2O2/c1-2-28-12(27)10-9(25-7-5-3-4-6-26(7)10)8(17)11(18)13(19,20)14(21,22)15(16,23)24/h3-6H,2H2,1H3/b11-8+
InChIKeyOKFJVBZKYIMYQP-DHZHZOJOSA-N
XLogP5.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate;hydrochloride
CID 52988808
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
2-(2-ethoxycarbonylimidazo[1,2-a]pyridin-3-yl)acetic acid
CID 134969291
ethyl 3-(cyanomethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82054865
ethyl 3-cyclopropylimidazo[1,2-a]pyridine-2-carboxylate
CID 67953969
ethyl 2-(4-hydroxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 21280357
ethyl 2-(2-methoxyphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 10108596
ethyl 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetate
CID 75480680
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
CID 86059330
ethyl 2-[2-[3-(difluoromethoxy)-2-hydroxyphenyl]ethenyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 67549111
ethyl 3-[methyl-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]amino]propanoate
CID 84561935
3-O-ethyl 1-O-methyl imidazo[1,5-a]pyridine-1,3-dicarboxylate
CID 116984154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate (CID 10789086) is ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)Cl)nc2ccccn12.
What is the InChIKey of ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is OKFJVBZKYIMYQP-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H9ClF8N2O2/c1-2-28-12(27)10-9(25-7-5-3-4-6-26(7)10)8(17)11(18)13(19,20)14(21,22)15(16,23)24/h3-6H,2H2,1H3/b11-8+.
What are the key properties of ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 436.69 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-5-chloro-1,2,3,3,4,4,5,5-octafluoropent-1-enyl]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 10789086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).