methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate

C23H18BrFN2O4 — CID 69265957

IUPACmethyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2c(C)[nH]c(=O)c(Br)c2OCc2ccc(F)cc2C#N)c1
InChIInChI=1S/C23H18BrFN2O4/c1-12-4-5-14(23(29)30-3)9-18(12)19-13(2)27-22(28)20(24)21(19)31-11-15-6-7-17(25)8-16(15)10-26/h4-9H,11H2,1-3H3,(H,27,28)
InChIKeyYVNKLTPTFBOMSU-UHFFFAOYSA-N
MW485.31 g/mol
LogP4.80
Rot. Bonds5

About methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate

methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate (PubChem CID 69265957) has the molecular formula C23H18BrFN2O4 and a molecular weight of 485.31 g/mol. Its IUPAC name is methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate
PubChem CID69265957
Molecular FormulaC23H18BrFN2O4
Molecular Weight485.31 g/mol
Exact Mass484.04
IUPAC Namemethyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2c(C)[nH]c(=O)c(Br)c2OCc2ccc(F)cc2C#N)c1
InChIInChI=1S/C23H18BrFN2O4/c1-12-4-5-14(23(29)30-3)9-18(12)19-13(2)27-22(28)20(24)21(19)31-11-15-6-7-17(25)8-16(15)10-26/h4-9H,11H2,1-3H3,(H,27,28)
InChIKeyYVNKLTPTFBOMSU-UHFFFAOYSA-N
XLogP4.80
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate (CID 69265957) is methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2c(C)[nH]c(=O)c(Br)c2OCc2ccc(F)cc2C#N)c1.
What is the InChIKey of methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate?
The InChIKey is YVNKLTPTFBOMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O4/c1-12-4-5-14(23(29)30-3)9-18(12)19-13(2)27-22(28)20(24)21(19)31-11-15-6-7-17(25)8-16(15)10-26/h4-9H,11H2,1-3H3,(H,27,28).
What are the key properties of methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate?
methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate has a molecular weight of 485.31 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-bromo-4-[(2-cyano-4-fluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-4-methylbenzoate is sourced from PubChem (CID 69265957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).