3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one

C17H10F3NO3 — CID 4087441

IUPAC3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one
SMILESO=c1oc(O)c(/C=N/c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-14-12-6-1-2-7-13(12)15(22)24-16(14)23/h1-9,23H/b21-9+
InChIKeyXRQRMGIZCZHDQB-ZVBGSRNCSA-N
MW333.27 g/mol
LogP4.27
Rot. Bonds2

About 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one

3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one (PubChem CID 4087441) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one
PubChem CID4087441
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one
SMILESO=c1oc(O)c(/C=N/c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-14-12-6-1-2-7-13(12)15(22)24-16(14)23/h1-9,23H/b21-9+
InChIKeyXRQRMGIZCZHDQB-ZVBGSRNCSA-N
XLogP4.27
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.27
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-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one?
The IUPAC name of 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one (CID 4087441) is 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one.
What is the SMILES notation for 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one?
The canonical SMILES for 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one is O=c1oc(O)c(/C=N/c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one?
The InChIKey is XRQRMGIZCZHDQB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-14-12-6-1-2-7-13(12)15(22)24-16(14)23/h1-9,23H/b21-9+.
What are the key properties of 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one?
3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one has a molecular weight of 333.27 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isochromen-1-one is sourced from PubChem (CID 4087441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).