methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate

C12H10F5NO3 — CID 2189526

IUPACmethyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate
SMILESCOC(=O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO3/c1-21-6(20)4-2-3-5(19)18-12-10(16)8(14)7(13)9(15)11(12)17/h2-4H2,1H3,(H,18,19)
InChIKeyQZQGTUFXOOSYAO-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.66
Rot. Bonds5

About methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate

methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate (PubChem CID 2189526) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate
PubChem CID2189526
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Namemethyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate
SMILESCOC(=O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO3/c1-21-6(20)4-2-3-5(19)18-12-10(16)8(14)7(13)9(15)11(12)17/h2-4H2,1H3,(H,18,19)
InChIKeyQZQGTUFXOOSYAO-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
The IUPAC name of methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate (CID 2189526) is methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate.
What is the SMILES notation for methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
The canonical SMILES for methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate is COC(=O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
The InChIKey is QZQGTUFXOOSYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-21-6(20)4-2-3-5(19)18-12-10(16)8(14)7(13)9(15)11(12)17/h2-4H2,1H3,(H,18,19).
What are the key properties of methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate has a molecular weight of 311.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate is sourced from PubChem (CID 2189526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).