3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one

C21H18ClF2NO — CID 44528864

IUPAC3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(CCc3ccc(F)cc3F)cc2)c(=O)c1Cl
InChIInChI=1S/C21H18ClF2NO/c1-12-19(21(26)20(22)13(2)25-12)16-7-4-14(5-8-16)3-6-15-9-10-17(23)11-18(15)24/h4-5,7-11H,3,6H2,1-2H3,(H,25,26)
InChIKeyQOJSZFCSTDTFRK-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.38
Rot. Bonds4

About 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one

3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44528864) has the molecular formula C21H18ClF2NO and a molecular weight of 373.83 g/mol. Its IUPAC name is 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44528864
Molecular FormulaC21H18ClF2NO
Molecular Weight373.83 g/mol
Exact Mass373.10
IUPAC Name3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(CCc3ccc(F)cc3F)cc2)c(=O)c1Cl
InChIInChI=1S/C21H18ClF2NO/c1-12-19(21(26)20(22)13(2)25-12)16-7-4-14(5-8-16)3-6-15-9-10-17(23)11-18(15)24/h4-5,7-11H,3,6H2,1-2H3,(H,25,26)
InChIKeyQOJSZFCSTDTFRK-UHFFFAOYSA-N
XLogP5.38
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one (CID 44528864) is 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(CCc3ccc(F)cc3F)cc2)c(=O)c1Cl.
What is the InChIKey of 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is QOJSZFCSTDTFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO/c1-12-19(21(26)20(22)13(2)25-12)16-7-4-14(5-8-16)3-6-15-9-10-17(23)11-18(15)24/h4-5,7-11H,3,6H2,1-2H3,(H,25,26).
What are the key properties of 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 373.83 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[2-(2,4-difluorophenyl)ethyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44528864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).