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

C16H15ClFIN2O4 — CID 58368288

IUPAC4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)COCCO)c(Cc2ccc(I)cc2F)c(Cl)c1=O
InChIInChI=1S/C16H15ClFIN2O4/c1-21-16(24)14(17)11(6-9-2-3-10(19)7-12(9)18)15(20-21)13(23)8-25-5-4-22/h2-3,7,22H,4-6,8H2,1H3
InChIKeyQBADLRDIUNFXAZ-UHFFFAOYSA-N
MW480.66 g/mol
LogP1.96
Rot. Bonds7

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

4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one (PubChem CID 58368288) has the molecular formula C16H15ClFIN2O4 and a molecular weight of 480.66 g/mol. Its IUPAC name is 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one
PubChem CID58368288
Molecular FormulaC16H15ClFIN2O4
Molecular Weight480.66 g/mol
Exact Mass479.97
IUPAC Name4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)COCCO)c(Cc2ccc(I)cc2F)c(Cl)c1=O
InChIInChI=1S/C16H15ClFIN2O4/c1-21-16(24)14(17)11(6-9-2-3-10(19)7-12(9)18)15(20-21)13(23)8-25-5-4-22/h2-3,7,22H,4-6,8H2,1H3
InChIKeyQBADLRDIUNFXAZ-UHFFFAOYSA-N
XLogP1.96
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one (CID 58368288) is 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one is Cn1nc(C(=O)COCCO)c(Cc2ccc(I)cc2F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one?
The InChIKey is QBADLRDIUNFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFIN2O4/c1-21-16(24)14(17)11(6-9-2-3-10(19)7-12(9)18)15(20-21)13(23)8-25-5-4-22/h2-3,7,22H,4-6,8H2,1H3.
What are the key properties of 4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one?
4-chloro-5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one has a molecular weight of 480.66 g/mol, XLogP of 1.96, 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-(2-hydroxyethoxy)acetyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 58368288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).