3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one

C18H18BrF2NO3 — CID 22050927

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC1CCCO1
InChIInChI=1S/C18H18BrF2NO3/c1-11-7-16(25-10-12-4-5-13(20)8-15(12)21)17(19)18(23)22(11)9-14-3-2-6-24-14/h4-5,7-8,14H,2-3,6,9-10H2,1H3
InChIKeyZTQHSELILBJKKM-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.96
Rot. Bonds5

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one (PubChem CID 22050927) has the molecular formula C18H18BrF2NO3 and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
PubChem CID22050927
Molecular FormulaC18H18BrF2NO3
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC1CCCO1
InChIInChI=1S/C18H18BrF2NO3/c1-11-7-16(25-10-12-4-5-13(20)8-15(12)21)17(19)18(23)22(11)9-14-3-2-6-24-14/h4-5,7-8,14H,2-3,6,9-10H2,1H3
InChIKeyZTQHSELILBJKKM-UHFFFAOYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one (CID 22050927) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1CC1CCCO1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one?
The InChIKey is ZTQHSELILBJKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2NO3/c1-11-7-16(25-10-12-4-5-13(20)8-15(12)21)17(19)18(23)22(11)9-14-3-2-6-24-14/h4-5,7-8,14H,2-3,6,9-10H2,1H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one has a molecular weight of 414.25 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 22050927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).