2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione

C17H12F3NO3 — CID 118732918

IUPAC2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)13-4-1-10(2-5-13)7-11-3-6-14-12(8-11)9-15(22)21(24)16(14)23/h1-6,8,24H,7,9H2
InChIKeyUBHLPWPNFMBLAM-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.21
Rot. Bonds2

About 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione

2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 118732918) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID118732918
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)13-4-1-10(2-5-13)7-11-3-6-14-12(8-11)9-15(22)21(24)16(14)23/h1-6,8,24H,7,9H2
InChIKeyUBHLPWPNFMBLAM-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione (CID 118732918) is 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is UBHLPWPNFMBLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-17(19,20)13-4-1-10(2-5-13)7-11-3-6-14-12(8-11)9-15(22)21(24)16(14)23/h1-6,8,24H,7,9H2.
What are the key properties of 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 335.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).