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

C17H18FIN2O4 — CID 58360735

IUPAC5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2F)c(C(=O)COCCO)nn(C)c1=O
InChIInChI=1S/C17H18FIN2O4/c1-10-13(7-11-3-4-12(19)8-14(11)18)16(20-21(2)17(10)24)15(23)9-25-6-5-22/h3-4,8,22H,5-7,9H2,1-2H3
InChIKeyOSCASNIBFSHGGV-UHFFFAOYSA-N
MW460.24 g/mol
LogP1.61
Rot. Bonds7

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

5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one (PubChem CID 58360735) has the molecular formula C17H18FIN2O4 and a molecular weight of 460.24 g/mol. Its IUPAC name is 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one
PubChem CID58360735
Molecular FormulaC17H18FIN2O4
Molecular Weight460.24 g/mol
Exact Mass460.03
IUPAC Name5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2F)c(C(=O)COCCO)nn(C)c1=O
InChIInChI=1S/C17H18FIN2O4/c1-10-13(7-11-3-4-12(19)8-14(11)18)16(20-21(2)17(10)24)15(23)9-25-6-5-22/h3-4,8,22H,5-7,9H2,1-2H3
InChIKeyOSCASNIBFSHGGV-UHFFFAOYSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 51.61
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 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one?
The IUPAC name of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one (CID 58360735) is 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one.
What is the SMILES notation for 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one?
The canonical SMILES for 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one is Cc1c(Cc2ccc(I)cc2F)c(C(=O)COCCO)nn(C)c1=O.
What is the InChIKey of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one?
The InChIKey is OSCASNIBFSHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN2O4/c1-10-13(7-11-3-4-12(19)8-14(11)18)16(20-21(2)17(10)24)15(23)9-25-6-5-22/h3-4,8,22H,5-7,9H2,1-2H3.
What are the key properties of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one?
5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one has a molecular weight of 460.24 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(2-hydroxyethoxy)acetyl]-2,4-dimethylpyridazin-3-one is sourced from PubChem (CID 58360735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).