6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one

C18H20FIN2O5 — CID 58360801

IUPAC6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2F)c(C(=O)COC[C@H](O)CO)nn(C)c1=O
InChIInChI=1S/C18H20FIN2O5/c1-10-14(5-11-3-4-12(20)6-15(11)19)17(21-22(2)18(10)26)16(25)9-27-8-13(24)7-23/h3-4,6,13,23-24H,5,7-9H2,1-2H3/t13-/m1/s1
InChIKeyXGWBCNCUGLIQSO-CYBMUJFWSA-N
MW490.27 g/mol
LogP0.98
Rot. Bonds8

About 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one

6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one (PubChem CID 58360801) has the molecular formula C18H20FIN2O5 and a molecular weight of 490.27 g/mol. Its IUPAC name is 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one
PubChem CID58360801
Molecular FormulaC18H20FIN2O5
Molecular Weight490.27 g/mol
Exact Mass490.04
IUPAC Name6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2F)c(C(=O)COC[C@H](O)CO)nn(C)c1=O
InChIInChI=1S/C18H20FIN2O5/c1-10-14(5-11-3-4-12(20)6-15(11)19)17(21-22(2)18(10)26)16(25)9-27-8-13(24)7-23/h3-4,6,13,23-24H,5,7-9H2,1-2H3/t13-/m1/s1
InChIKeyXGWBCNCUGLIQSO-CYBMUJFWSA-N
XLogP0.98
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one?
The IUPAC name of 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one (CID 58360801) is 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one.
What is the SMILES notation for 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one?
The canonical SMILES for 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one is Cc1c(Cc2ccc(I)cc2F)c(C(=O)COC[C@H](O)CO)nn(C)c1=O.
What is the InChIKey of 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one?
The InChIKey is XGWBCNCUGLIQSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FIN2O5/c1-10-14(5-11-3-4-12(20)6-15(11)19)17(21-22(2)18(10)26)16(25)9-27-8-13(24)7-23/h3-4,6,13,23-24H,5,7-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one?
6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one has a molecular weight of 490.27 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-2,3-dihydroxypropoxy]acetyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2,4-dimethylpyridazin-3-one is sourced from PubChem (CID 58360801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).