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

C27H24FN3O4 — CID 118454078

IUPACmethyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(F)ccc2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1
InChIInChI=1S/C27H24FN3O4/c1-17(2)23-11-12-24(30-29-23)18-6-9-22(10-7-18)35-25-14-19(27(33)34-3)4-5-20(25)15-31-16-21(28)8-13-26(31)32/h4-14,16-17H,15H2,1-3H3
InChIKeyUVKANRXHMMHWNE-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.20
Rot. Bonds7

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

methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454078) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID118454078
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Namemethyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(F)ccc2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1
InChIInChI=1S/C27H24FN3O4/c1-17(2)23-11-12-24(30-29-23)18-6-9-22(10-7-18)35-25-14-19(27(33)34-3)4-5-20(25)15-31-16-21(28)8-13-26(31)32/h4-14,16-17H,15H2,1-3H3
InChIKeyUVKANRXHMMHWNE-UHFFFAOYSA-N
XLogP5.20
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454078) is methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1ccc(Cn2cc(F)ccc2=O)c(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c1.
What is the InChIKey of methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is UVKANRXHMMHWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-17(2)23-11-12-24(30-29-23)18-6-9-22(10-7-18)35-25-14-19(27(33)34-3)4-5-20(25)15-31-16-21(28)8-13-26(31)32/h4-14,16-17H,15H2,1-3H3.
What are the key properties of methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 473.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).