2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione

C21H15NO3 — CID 57393626

IUPAC2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3cccc(-c4ccccc4)c3)ccc2C(=O)N1O
InChIInChI=1S/C21H15NO3/c23-20-13-18-12-17(9-10-19(18)21(24)22(20)25)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-12,25H,13H2
InChIKeyJHAVIQIVACPQBM-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.93
Rot. Bonds2

About 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione

2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 57393626) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID57393626
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3cccc(-c4ccccc4)c3)ccc2C(=O)N1O
InChIInChI=1S/C21H15NO3/c23-20-13-18-12-17(9-10-19(18)21(24)22(20)25)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-12,25H,13H2
InChIKeyJHAVIQIVACPQBM-UHFFFAOYSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.93
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-(3-phenylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione (CID 57393626) is 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione is O=C1Cc2cc(-c3cccc(-c4ccccc4)c3)ccc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is JHAVIQIVACPQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c23-20-13-18-12-17(9-10-19(18)21(24)22(20)25)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-12,25H,13H2.
What are the key properties of 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione?
2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 329.36 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(3-phenylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 57393626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).