methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate

C19H14BrF2NO5 — CID 22049896

IUPACmethyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1
InChIInChI=1S/C19H14BrF2NO5/c1-10-7-15(27-9-11-3-4-12(21)8-13(11)22)17(20)18(24)23(10)16-6-5-14(28-16)19(25)26-2/h3-8H,9H2,1-2H3
InChIKeyPBVWDJDRFPHUMF-UHFFFAOYSA-N
MW454.22 g/mol
LogP4.15
Rot. Bonds5

About methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate

methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate (PubChem CID 22049896) has the molecular formula C19H14BrF2NO5 and a molecular weight of 454.22 g/mol. Its IUPAC name is methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate
PubChem CID22049896
Molecular FormulaC19H14BrF2NO5
Molecular Weight454.22 g/mol
Exact Mass453.00
IUPAC Namemethyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1
InChIInChI=1S/C19H14BrF2NO5/c1-10-7-15(27-9-11-3-4-12(21)8-13(11)22)17(20)18(24)23(10)16-6-5-14(28-16)19(25)26-2/h3-8H,9H2,1-2H3
InChIKeyPBVWDJDRFPHUMF-UHFFFAOYSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate (CID 22049896) is methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate is COC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1.
What is the InChIKey of methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate?
The InChIKey is PBVWDJDRFPHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2NO5/c1-10-7-15(27-9-11-3-4-12(21)8-13(11)22)17(20)18(24)23(10)16-6-5-14(28-16)19(25)26-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate?
methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate has a molecular weight of 454.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-carboxylate is sourced from PubChem (CID 22049896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).