3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C27H17F3N2O2 — CID 5052111

IUPAC3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc3ccccc23)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)18-9-6-10-19(15-18)32-25(33)22-13-4-3-12-21(22)23(26(32)34)16-31-24-14-5-8-17-7-1-2-11-20(17)24/h1-16,34H/b31-16+
InChIKeyCWHMXFMETRBPNL-WCMJOSRZSA-N
MW458.44 g/mol
LogP6.62
Rot. Bonds3

About 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 5052111) has the molecular formula C27H17F3N2O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID5052111
Molecular FormulaC27H17F3N2O2
Molecular Weight458.44 g/mol
Exact Mass458.12
IUPAC Name3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc3ccccc23)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)18-9-6-10-19(15-18)32-25(33)22-13-4-3-12-21(22)23(26(32)34)16-31-24-14-5-8-17-7-1-2-11-20(17)24/h1-16,34H/b31-16+
InChIKeyCWHMXFMETRBPNL-WCMJOSRZSA-N
XLogP6.62
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 5052111) is 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc3ccccc23)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is CWHMXFMETRBPNL-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H17F3N2O2/c28-27(29,30)18-9-6-10-19(15-18)32-25(33)22-13-4-3-12-21(22)23(26(32)34)16-31-24-14-5-8-17-7-1-2-11-20(17)24/h1-16,34H/b31-16+.
What are the key properties of 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 458.44 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 5052111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).