1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one

C21H14BrF4NO2 — CID 138524348

IUPAC1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one
SMILESC=Cc1ccc(=O)n(-c2c(F)cc(OCc3ccc(F)cc3F)c(Br)c2F)c1C
InChIInChI=1S/C21H14BrF4NO2/c1-3-12-5-7-18(28)27(11(12)2)21-16(25)9-17(19(22)20(21)26)29-10-13-4-6-14(23)8-15(13)24/h3-9H,1,10H2,2H3
InChIKeyAVOLFGMNLGOUNZ-UHFFFAOYSA-N
MW468.24 g/mol
LogP5.69
Rot. Bonds5

About 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one

1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one (PubChem CID 138524348) has the molecular formula C21H14BrF4NO2 and a molecular weight of 468.24 g/mol. Its IUPAC name is 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one
PubChem CID138524348
Molecular FormulaC21H14BrF4NO2
Molecular Weight468.24 g/mol
Exact Mass467.01
IUPAC Name1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one
SMILESC=Cc1ccc(=O)n(-c2c(F)cc(OCc3ccc(F)cc3F)c(Br)c2F)c1C
InChIInChI=1S/C21H14BrF4NO2/c1-3-12-5-7-18(28)27(11(12)2)21-16(25)9-17(19(22)20(21)26)29-10-13-4-6-14(23)8-15(13)24/h3-9H,1,10H2,2H3
InChIKeyAVOLFGMNLGOUNZ-UHFFFAOYSA-N
XLogP5.69
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.24
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one?
The IUPAC name of 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one (CID 138524348) is 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one is C=Cc1ccc(=O)n(-c2c(F)cc(OCc3ccc(F)cc3F)c(Br)c2F)c1C.
What is the InChIKey of 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one?
The InChIKey is AVOLFGMNLGOUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF4NO2/c1-3-12-5-7-18(28)27(11(12)2)21-16(25)9-17(19(22)20(21)26)29-10-13-4-6-14(23)8-15(13)24/h3-9H,1,10H2,2H3.
What are the key properties of 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one?
1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one has a molecular weight of 468.24 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2,6-difluorophenyl]-5-ethenyl-6-methylpyridin-2-one is sourced from PubChem (CID 138524348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).