methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate

C21H16BrF2NO4 — CID 11178759

IUPACmethyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIInChI=1S/C21H16BrF2NO4/c1-28-21(27)14-4-2-13(3-5-14)11-25-9-8-18(19(22)20(25)26)29-12-15-6-7-16(23)10-17(15)24/h2-10H,11-12H2,1H3
InChIKeyLNANAACEAOTYPW-UHFFFAOYSA-N
MW464.26 g/mol
LogP4.30
Rot. Bonds6

About methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate

methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate (PubChem CID 11178759) has the molecular formula C21H16BrF2NO4 and a molecular weight of 464.26 g/mol. Its IUPAC name is methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate
PubChem CID11178759
Molecular FormulaC21H16BrF2NO4
Molecular Weight464.26 g/mol
Exact Mass463.02
IUPAC Namemethyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIInChI=1S/C21H16BrF2NO4/c1-28-21(27)14-4-2-13(3-5-14)11-25-9-8-18(19(22)20(25)26)29-12-15-6-7-16(23)10-17(15)24/h2-10H,11-12H2,1H3
InChIKeyLNANAACEAOTYPW-UHFFFAOYSA-N
XLogP4.30
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate with MolForge

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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-(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)benzamide
CID 11305782
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11431185
4-((3-chloro-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050379
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050440
4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050449
3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050722
1-[2-[4-[(Dimethylamino)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 89798658
3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-1-(4-(2-(methylimino)acetyl)benzyl)pyridin-2(1H)-one
CID 46882356
4-[(3-Bromo-5-methoxycarbonyl-2-oxopyridin-1-yl)methyl]benzoic acid
CID 661157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate (CID 11178759) is methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1.
What is the InChIKey of methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate?
The InChIKey is LNANAACEAOTYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2NO4/c1-28-21(27)14-4-2-13(3-5-14)11-25-9-8-18(19(22)20(25)26)29-12-15-6-7-16(23)10-17(15)24/h2-10H,11-12H2,1H3.
What are the key properties of methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate?
methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate has a molecular weight of 464.26 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 11178759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).