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

C18H20ClIN2O4 — CID 58368269

IUPAC5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2Cl)c(C(=O)COC[C@H](C)O)nn(C)c1=O
InChIInChI=1S/C18H20ClIN2O4/c1-10(23)8-26-9-16(24)17-14(11(2)18(25)22(3)21-17)6-12-4-5-13(20)7-15(12)19/h4-5,7,10,23H,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyAFHOPCHNUHPFPU-JTQLQIEISA-N
MW490.73 g/mol
LogP2.52
Rot. Bonds7

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

5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one (PubChem CID 58368269) has the molecular formula C18H20ClIN2O4 and a molecular weight of 490.73 g/mol. Its IUPAC name is 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
PubChem CID58368269
Molecular FormulaC18H20ClIN2O4
Molecular Weight490.73 g/mol
Exact Mass490.02
IUPAC Name5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2Cl)c(C(=O)COC[C@H](C)O)nn(C)c1=O
InChIInChI=1S/C18H20ClIN2O4/c1-10(23)8-26-9-16(24)17-14(11(2)18(25)22(3)21-17)6-12-4-5-13(20)7-15(12)19/h4-5,7,10,23H,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyAFHOPCHNUHPFPU-JTQLQIEISA-N
XLogP2.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 52.52
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 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
The IUPAC name of 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one (CID 58368269) is 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one.
What is the SMILES notation for 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
The canonical SMILES for 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one is Cc1c(Cc2ccc(I)cc2Cl)c(C(=O)COC[C@H](C)O)nn(C)c1=O.
What is the InChIKey of 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
The InChIKey is AFHOPCHNUHPFPU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20ClIN2O4/c1-10(23)8-26-9-16(24)17-14(11(2)18(25)22(3)21-17)6-12-4-5-13(20)7-15(12)19/h4-5,7,10,23H,6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one has a molecular weight of 490.73 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one is sourced from PubChem (CID 58368269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).