3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one

C36H26FNO2 — CID 139232869

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one
SMILESCOc1ccc(-c2[nH]c3c(-c4ccccc4)cc(-c4ccccc4)cc3c(=O)c2/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C36H26FNO2/c1-40-30-19-15-27(16-20-30)34-31(21-14-24-12-17-29(37)18-13-24)36(39)33-23-28(25-8-4-2-5-9-25)22-32(35(33)38-34)26-10-6-3-7-11-26/h2-23H,1H3,(H,38,39)/b21-14+
InChIKeyXRJPFKPGMRQXOD-KGENOOAVSA-N
MW523.61 g/mol
LogP8.85
Rot. Bonds6

About 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one

3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one (PubChem CID 139232869) has the molecular formula C36H26FNO2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one
PubChem CID139232869
Molecular FormulaC36H26FNO2
Molecular Weight523.61 g/mol
Exact Mass523.19
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one
SMILESCOc1ccc(-c2[nH]c3c(-c4ccccc4)cc(-c4ccccc4)cc3c(=O)c2/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C36H26FNO2/c1-40-30-19-15-27(16-20-30)34-31(21-14-24-12-17-29(37)18-13-24)36(39)33-23-28(25-8-4-2-5-9-25)22-32(35(33)38-34)26-10-6-3-7-11-26/h2-23H,1H3,(H,38,39)/b21-14+
InChIKeyXRJPFKPGMRQXOD-KGENOOAVSA-N
XLogP8.85
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one (CID 139232869) is 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one is COc1ccc(-c2[nH]c3c(-c4ccccc4)cc(-c4ccccc4)cc3c(=O)c2/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one?
The InChIKey is XRJPFKPGMRQXOD-KGENOOAVSA-N. The full InChI is InChI=1S/C36H26FNO2/c1-40-30-19-15-27(16-20-30)34-31(21-14-24-12-17-29(37)18-13-24)36(39)33-23-28(25-8-4-2-5-9-25)22-32(35(33)38-34)26-10-6-3-7-11-26/h2-23H,1H3,(H,38,39)/b21-14+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one?
3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one has a molecular weight of 523.61 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-6,8-diphenyl-1H-quinolin-4-one is sourced from PubChem (CID 139232869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).