2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one

C23H23FN2O3 — CID 159773155

IUPAC2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1cccc(Cc2cc(C)nn(C(C)C(=O)Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C23H23FN2O3/c1-15-11-19(12-18-5-4-6-21(13-18)29-3)23(28)26(25-15)16(2)22(27)14-17-7-9-20(24)10-8-17/h4-11,13,16H,12,14H2,1-3H3
InChIKeyUHTQQPXLXWBCLU-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one

2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 159773155) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
PubChem CID159773155
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1cccc(Cc2cc(C)nn(C(C)C(=O)Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C23H23FN2O3/c1-15-11-19(12-18-5-4-6-21(13-18)29-3)23(28)26(25-15)16(2)22(27)14-17-7-9-20(24)10-8-17/h4-11,13,16H,12,14H2,1-3H3
InChIKeyUHTQQPXLXWBCLU-UHFFFAOYSA-N
XLogP3.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one (CID 159773155) is 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one is COc1cccc(Cc2cc(C)nn(C(C)C(=O)Cc3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is UHTQQPXLXWBCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15-11-19(12-18-5-4-6-21(13-18)29-3)23(28)26(25-15)16(2)22(27)14-17-7-9-20(24)10-8-17/h4-11,13,16H,12,14H2,1-3H3.
What are the key properties of 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 394.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 159773155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).