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

C36H24F3NO2 — CID 139232872

IUPAC6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one
SMILESCOc1ccc(-c2[nH]c3c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)cc3c(=O)c2/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C36H24F3NO2/c1-42-30-17-9-25(10-18-30)34-31(19-4-22-2-11-27(37)12-3-22)36(41)33-21-26(23-5-13-28(38)14-6-23)20-32(35(33)40-34)24-7-15-29(39)16-8-24/h2-21H,1H3,(H,40,41)/b19-4+
InChIKeyJNZRUCPBRFNILV-RMOCHZDMSA-N
MW559.59 g/mol
LogP9.13
Rot. Bonds6

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

6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one (PubChem CID 139232872) has the molecular formula C36H24F3NO2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one
PubChem CID139232872
Molecular FormulaC36H24F3NO2
Molecular Weight559.59 g/mol
Exact Mass559.18
IUPAC Name6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one
SMILESCOc1ccc(-c2[nH]c3c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)cc3c(=O)c2/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C36H24F3NO2/c1-42-30-17-9-25(10-18-30)34-31(19-4-22-2-11-27(37)12-3-22)36(41)33-21-26(23-5-13-28(38)14-6-23)20-32(35(33)40-34)24-7-15-29(39)16-8-24/h2-21H,1H3,(H,40,41)/b19-4+
InChIKeyJNZRUCPBRFNILV-RMOCHZDMSA-N
XLogP9.13
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one?
The IUPAC name of 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one (CID 139232872) is 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one.
What is the SMILES notation for 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one?
The canonical SMILES for 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one is COc1ccc(-c2[nH]c3c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)cc3c(=O)c2/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one?
The InChIKey is JNZRUCPBRFNILV-RMOCHZDMSA-N. The full InChI is InChI=1S/C36H24F3NO2/c1-42-30-17-9-25(10-18-30)34-31(19-4-22-2-11-27(37)12-3-22)36(41)33-21-26(23-5-13-28(38)14-6-23)20-32(35(33)40-34)24-7-15-29(39)16-8-24/h2-21H,1H3,(H,40,41)/b19-4+.
What are the key properties of 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one?
6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one has a molecular weight of 559.59 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methoxyphenyl)-1H-quinolin-4-one is sourced from PubChem (CID 139232872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).