(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate

C19H12F5NO2 — CID 166216163

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate
SMILESO=C(CCc1cncc2ccccc12)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H12F5NO2/c20-15-13(16(21)18(23)19(24)17(15)22)9-27-14(26)6-5-11-8-25-7-10-3-1-2-4-12(10)11/h1-4,7-8H,5-6,9H2
InChIKeyHTQGCACDDDHGTI-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.61
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate

(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate (PubChem CID 166216163) has the molecular formula C19H12F5NO2 and a molecular weight of 381.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate
PubChem CID166216163
Molecular FormulaC19H12F5NO2
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate
SMILESO=C(CCc1cncc2ccccc12)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H12F5NO2/c20-15-13(16(21)18(23)19(24)17(15)22)9-27-14(26)6-5-11-8-25-7-10-3-1-2-4-12(10)11/h1-4,7-8H,5-6,9H2
InChIKeyHTQGCACDDDHGTI-UHFFFAOYSA-N
XLogP4.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
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 (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate (CID 166216163) is (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate is O=C(CCc1cncc2ccccc12)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate?
The InChIKey is HTQGCACDDDHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2/c20-15-13(16(21)18(23)19(24)17(15)22)9-27-14(26)6-5-11-8-25-7-10-3-1-2-4-12(10)11/h1-4,7-8H,5-6,9H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate has a molecular weight of 381.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate is sourced from PubChem (CID 166216163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).