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

C28H24FN3O5 — CID 118454840

IUPACmethyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(Cc2cc(C=O)c[nH]c2=O)cc1F
InChIInChI=1S/C28H24FN3O5/c1-16(2)24-8-9-25(32-31-24)18-4-6-21(7-5-18)37-26-13-22(28(35)36-3)23(29)12-19(26)11-20-10-17(15-33)14-30-27(20)34/h4-10,12-16H,11H2,1-3H3,(H,30,34)
InChIKeyMDXKIUOCTMTMRQ-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.08
Rot. Bonds8

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

methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454840) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID118454840
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Namemethyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(Cc2cc(C=O)c[nH]c2=O)cc1F
InChIInChI=1S/C28H24FN3O5/c1-16(2)24-8-9-25(32-31-24)18-4-6-21(7-5-18)37-26-13-22(28(35)36-3)23(29)12-19(26)11-20-10-17(15-33)14-30-27(20)34/h4-10,12-16H,11H2,1-3H3,(H,30,34)
InChIKeyMDXKIUOCTMTMRQ-UHFFFAOYSA-N
XLogP5.08
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454840) is methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(Cc2cc(C=O)c[nH]c2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is MDXKIUOCTMTMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-16(2)24-8-9-25(32-31-24)18-4-6-21(7-5-18)37-26-13-22(28(35)36-3)23(29)12-19(26)11-20-10-17(15-33)14-30-27(20)34/h4-10,12-16H,11H2,1-3H3,(H,30,34).
What are the key properties of methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 501.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(5-formyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).