methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

C27H24FN3O4 — CID 118454293

IUPACmethyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(F)c[nH]c2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1
InChIInChI=1S/C27H24FN3O4/c1-16(2)23-10-11-24(31-30-23)17-6-8-22(9-7-17)35-25-14-19(27(33)34-3)5-4-18(25)12-20-13-21(28)15-29-26(20)32/h4-11,13-16H,12H2,1-3H3,(H,29,32)
InChIKeyOYXAUEYOIUFRAQ-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.26
Rot. Bonds7

About methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454293) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID118454293
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Namemethyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(F)c[nH]c2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1
InChIInChI=1S/C27H24FN3O4/c1-16(2)23-10-11-24(31-30-23)17-6-8-22(9-7-17)35-25-14-19(27(33)34-3)5-4-18(25)12-20-13-21(28)15-29-26(20)32/h4-11,13-16H,12H2,1-3H3,(H,29,32)
InChIKeyOYXAUEYOIUFRAQ-UHFFFAOYSA-N
XLogP5.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454293) is methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1ccc(Cc2cc(F)c[nH]c2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1.
What is the InChIKey of methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is OYXAUEYOIUFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-16(2)23-10-11-24(31-30-23)17-6-8-22(9-7-17)35-25-14-19(27(33)34-3)5-4-18(25)12-20-13-21(28)15-29-26(20)32/h4-11,13-16H,12H2,1-3H3,(H,29,32).
What are the key properties of methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 473.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).