4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one

C17H17ClFIN2O4 — CID 58368292

IUPAC4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one
SMILESC[C@H](O)COCC(=O)c1nn(C)c(=O)c(Cl)c1Cc1ccc(I)cc1F
InChIInChI=1S/C17H17ClFIN2O4/c1-9(23)7-26-8-14(24)16-12(15(18)17(25)22(2)21-16)5-10-3-4-11(20)6-13(10)19/h3-4,6,9,23H,5,7-8H2,1-2H3/t9-/m0/s1
InChIKeyXXRULYZDIXJAIV-VIFPVBQESA-N
MW494.69 g/mol
LogP2.35
Rot. Bonds7

About 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one

4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one (PubChem CID 58368292) has the molecular formula C17H17ClFIN2O4 and a molecular weight of 494.69 g/mol. Its IUPAC name is 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one
PubChem CID58368292
Molecular FormulaC17H17ClFIN2O4
Molecular Weight494.69 g/mol
Exact Mass493.99
IUPAC Name4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one
SMILESC[C@H](O)COCC(=O)c1nn(C)c(=O)c(Cl)c1Cc1ccc(I)cc1F
InChIInChI=1S/C17H17ClFIN2O4/c1-9(23)7-26-8-14(24)16-12(15(18)17(25)22(2)21-16)5-10-3-4-11(20)6-13(10)19/h3-4,6,9,23H,5,7-8H2,1-2H3/t9-/m0/s1
InChIKeyXXRULYZDIXJAIV-VIFPVBQESA-N
XLogP2.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one (CID 58368292) is 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one is C[C@H](O)COCC(=O)c1nn(C)c(=O)c(Cl)c1Cc1ccc(I)cc1F.
What is the InChIKey of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one?
The InChIKey is XXRULYZDIXJAIV-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17ClFIN2O4/c1-9(23)7-26-8-14(24)16-12(15(18)17(25)22(2)21-16)5-10-3-4-11(20)6-13(10)19/h3-4,6,9,23H,5,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one?
4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one has a molecular weight of 494.69 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 58368292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).