3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one

C34H22F3NO2 — CID 139232868

IUPAC3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one
SMILESCOc1ccc(-c2[nH]c3c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)cc3c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C34H22F3NO2/c1-40-28-16-8-23(9-17-28)32-31(22-6-14-27(37)15-7-22)34(39)30-19-24(20-2-10-25(35)11-3-20)18-29(33(30)38-32)21-4-12-26(36)13-5-21/h2-19H,1H3,(H,38,39)
InChIKeyRWMODIILXQHUQS-UHFFFAOYSA-N
MW533.55 g/mol
LogP8.62
Rot. Bonds5

About 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one

3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one (PubChem CID 139232868) has the molecular formula C34H22F3NO2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one
PubChem CID139232868
Molecular FormulaC34H22F3NO2
Molecular Weight533.55 g/mol
Exact Mass533.16
IUPAC Name3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one
SMILESCOc1ccc(-c2[nH]c3c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)cc3c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C34H22F3NO2/c1-40-28-16-8-23(9-17-28)32-31(22-6-14-27(37)15-7-22)34(39)30-19-24(20-2-10-25(35)11-3-20)18-29(33(30)38-32)21-4-12-26(36)13-5-21/h2-19H,1H3,(H,38,39)
InChIKeyRWMODIILXQHUQS-UHFFFAOYSA-N
XLogP8.62
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one?
The IUPAC name of 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one (CID 139232868) is 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one.
What is the SMILES notation for 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one?
The canonical SMILES for 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one is COc1ccc(-c2[nH]c3c(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)cc3c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one?
The InChIKey is RWMODIILXQHUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F3NO2/c1-40-28-16-8-23(9-17-28)32-31(22-6-14-27(37)15-7-22)34(39)30-19-24(20-2-10-25(35)11-3-20)18-29(33(30)38-32)21-4-12-26(36)13-5-21/h2-19H,1H3,(H,38,39).
What are the key properties of 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one?
3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one has a molecular weight of 533.55 g/mol, XLogP of 8.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-tris(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-quinolin-4-one is sourced from PubChem (CID 139232868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).