1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one

C24H15F6NO2 — CID 172769612

IUPAC1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one
SMILESCOc1cccc2c(=O)c(-c3cccc(F)c3C(F)(F)F)cn(Cc3ccc(F)cc3F)c12
InChIInChI=1S/C24H15F6NO2/c1-33-20-7-3-5-16-22(20)31(11-13-8-9-14(25)10-19(13)27)12-17(23(16)32)15-4-2-6-18(26)21(15)24(28,29)30/h2-10,12H,11H2,1H3
InChIKeyMTUXJROUVRMJHD-UHFFFAOYSA-N
MW463.38 g/mol
LogP6.16
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one (PubChem CID 172769612) has the molecular formula C24H15F6NO2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one
PubChem CID172769612
Molecular FormulaC24H15F6NO2
Molecular Weight463.38 g/mol
Exact Mass463.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one
SMILESCOc1cccc2c(=O)c(-c3cccc(F)c3C(F)(F)F)cn(Cc3ccc(F)cc3F)c12
InChIInChI=1S/C24H15F6NO2/c1-33-20-7-3-5-16-22(20)31(11-13-8-9-14(25)10-19(13)27)12-17(23(16)32)15-4-2-6-18(26)21(15)24(28,29)30/h2-10,12H,11H2,1H3
InChIKeyMTUXJROUVRMJHD-UHFFFAOYSA-N
XLogP6.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one (CID 172769612) is 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one is COc1cccc2c(=O)c(-c3cccc(F)c3C(F)(F)F)cn(Cc3ccc(F)cc3F)c12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one?
The InChIKey is MTUXJROUVRMJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6NO2/c1-33-20-7-3-5-16-22(20)31(11-13-8-9-14(25)10-19(13)27)12-17(23(16)32)15-4-2-6-18(26)21(15)24(28,29)30/h2-10,12H,11H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one has a molecular weight of 463.38 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one is sourced from PubChem (CID 172769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).