(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate

C16H6F5NO2 — CID 23436756

IUPAC(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc2cnccc12
InChIInChI=1S/C16H6F5NO2/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-3-1-2-7-6-22-5-4-8(7)9/h1-6H
InChIKeySPZKTWXNVHGJNN-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.15
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate (PubChem CID 23436756) has the molecular formula C16H6F5NO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
PubChem CID23436756
Molecular FormulaC16H6F5NO2
Molecular Weight339.22 g/mol
Exact Mass339.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc2cnccc12
InChIInChI=1S/C16H6F5NO2/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-3-1-2-7-6-22-5-4-8(7)9/h1-6H
InChIKeySPZKTWXNVHGJNN-UHFFFAOYSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.15
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate
CID 122221270
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
(2-fluoro-5-methylphenyl)-isoquinolin-5-ylmethanone
CID 114970988
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate (CID 23436756) is (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc2cnccc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate?
The InChIKey is SPZKTWXNVHGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F5NO2/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-3-1-2-7-6-22-5-4-8(7)9/h1-6H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 4.15, 2 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) isoquinoline-5-carboxylate is sourced from PubChem (CID 23436756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).