2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one

C18H15F2NO — CID 44535932

IUPAC2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(CCc2cccc(F)c2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H15F2NO/c1-11-15(10-9-12-5-4-7-14(19)17(12)20)21-16-8-3-2-6-13(16)18(11)22/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyBOMVXHIUFIELAL-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.90
Rot. Bonds3

About 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one

2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one (PubChem CID 44535932) has the molecular formula C18H15F2NO and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one
PubChem CID44535932
Molecular FormulaC18H15F2NO
Molecular Weight299.32 g/mol
Exact Mass299.11
IUPAC Name2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(CCc2cccc(F)c2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H15F2NO/c1-11-15(10-9-12-5-4-7-14(19)17(12)20)21-16-8-3-2-6-13(16)18(11)22/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyBOMVXHIUFIELAL-UHFFFAOYSA-N
XLogP3.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one (CID 44535932) is 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one is Cc1c(CCc2cccc(F)c2F)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is BOMVXHIUFIELAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO/c1-11-15(10-9-12-5-4-7-14(19)17(12)20)21-16-8-3-2-6-13(16)18(11)22/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one?
2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 299.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluorophenyl)ethyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 44535932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).