3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one

C16H14BrF2NO2 — CID 22049959

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one
SMILESC=CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H14BrF2NO2/c1-3-6-20-10(2)7-14(15(17)16(20)21)22-9-11-4-5-12(18)8-13(11)19/h3-5,7-8H,1,6,9H2,2H3
InChIKeyTYXJORSFWVKLOJ-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.96
Rot. Bonds5

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one (PubChem CID 22049959) has the molecular formula C16H14BrF2NO2 and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one
PubChem CID22049959
Molecular FormulaC16H14BrF2NO2
Molecular Weight370.19 g/mol
Exact Mass369.02
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one
SMILESC=CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H14BrF2NO2/c1-3-6-20-10(2)7-14(15(17)16(20)21)22-9-11-4-5-12(18)8-13(11)19/h3-5,7-8H,1,6,9H2,2H3
InChIKeyTYXJORSFWVKLOJ-UHFFFAOYSA-N
XLogP3.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(3-fluorobenzyl)-4-(4-fluorobenzyloxy)pyridin-2(1H)-one
CID 10194381
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-fluorobenzyl)pyridin-2(1H)-one
CID 10216550
1-(3-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11155124
1-(4-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11178413
4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzonitrile
CID 11270757
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzonitrile
CID 11442171
3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050722
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050741
1-(2-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11396732
4-Phenylmethoxy-1-prop-2-ynylpyridin-2-one
CID 44449560
3-Fluoro-1,6-dimethyl-4-(2-phenylpropoxy)pyridin-2-one
CID 178296746
4-[2-(3-Fluorophenyl)propoxy]-1,6-dimethylpyridin-2-one
CID 178300723

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one (CID 22049959) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one is C=CCn1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one?
The InChIKey is TYXJORSFWVKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO2/c1-3-6-20-10(2)7-14(15(17)16(20)21)22-9-11-4-5-12(18)8-13(11)19/h3-5,7-8H,1,6,9H2,2H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one has a molecular weight of 370.19 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-prop-2-enylpyridin-2-one is sourced from PubChem (CID 22049959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).