3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

C29H14F8N2O3 — CID 2314987

IUPAC3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H14F8N2O3/c30-21-22(31)24(33)26(25(34)23(21)32)42-15-11-9-14(10-12-15)38-13-18-16-5-1-2-6-17(16)27(40)39(28(18)41)20-8-4-3-7-19(20)29(35,36)37/h1-13,41H/b38-13+
InChIKeyYLYZRQFUJAZDMJ-ORYDSYBTSA-N
MW590.43 g/mol
LogP7.95
Rot. Bonds5

About 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 2314987) has the molecular formula C29H14F8N2O3 and a molecular weight of 590.43 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID2314987
Molecular FormulaC29H14F8N2O3
Molecular Weight590.43 g/mol
Exact Mass590.09
IUPAC Name3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H14F8N2O3/c30-21-22(31)24(33)26(25(34)23(21)32)42-15-11-9-14(10-12-15)38-13-18-16-5-1-2-6-17(16)27(40)39(28(18)41)20-8-4-3-7-19(20)29(35,36)37/h1-13,41H/b38-13+
InChIKeyYLYZRQFUJAZDMJ-ORYDSYBTSA-N
XLogP7.95
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.43
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 2314987) is 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c(O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is YLYZRQFUJAZDMJ-ORYDSYBTSA-N. The full InChI is InChI=1S/C29H14F8N2O3/c30-21-22(31)24(33)26(25(34)23(21)32)42-15-11-9-14(10-12-15)38-13-18-16-5-1-2-6-17(16)27(40)39(28(18)41)20-8-4-3-7-19(20)29(35,36)37/h1-13,41H/b38-13+.
What are the key properties of 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 590.43 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 2314987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).