methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate

C22H18BrF2NO4 — CID 11271529

IUPACmethyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C22H18BrF2NO4/c1-13-8-19(30-12-16-6-7-17(24)10-18(16)25)20(23)21(27)26(13)11-14-4-3-5-15(9-14)22(28)29-2/h3-10H,11-12H2,1-2H3
InChIKeyKUABDEOJFTXNLI-UHFFFAOYSA-N
MW478.29 g/mol
LogP4.61
Rot. Bonds6

About methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate

methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate (PubChem CID 11271529) has the molecular formula C22H18BrF2NO4 and a molecular weight of 478.29 g/mol. Its IUPAC name is methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate
PubChem CID11271529
Molecular FormulaC22H18BrF2NO4
Molecular Weight478.29 g/mol
Exact Mass477.04
IUPAC Namemethyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C22H18BrF2NO4/c1-13-8-19(30-12-16-6-7-17(24)10-18(16)25)20(23)21(27)26(13)11-14-4-3-5-15(9-14)22(28)29-2/h3-10H,11-12H2,1-2H3
InChIKeyKUABDEOJFTXNLI-UHFFFAOYSA-N
XLogP4.61
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate (CID 11271529) is methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate is COC(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate?
The InChIKey is KUABDEOJFTXNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2NO4/c1-13-8-19(30-12-16-6-7-17(24)10-18(16)25)20(23)21(27)26(13)11-14-4-3-5-15(9-14)22(28)29-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate?
methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate has a molecular weight of 478.29 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 11271529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).