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

C23H19NO4 — CID 118732925

IUPAC2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C23H19NO4/c1-28-20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3
InChIKeyWFHYZGGDTNGHJG-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.87
Rot. Bonds4

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

2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 118732925) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID118732925
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C23H19NO4/c1-28-20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3
InChIKeyWFHYZGGDTNGHJG-UHFFFAOYSA-N
XLogP3.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione (CID 118732925) is 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione is COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1.
What is the InChIKey of 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is WFHYZGGDTNGHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-28-20-9-7-18(8-10-20)17-5-2-15(3-6-17)12-16-4-11-21-19(13-16)14-22(25)24(27)23(21)26/h2-11,13,27H,12,14H2,1H3.
What are the key properties of 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione?
2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).