2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one

C23H23BrN2O4 — CID 159955119

IUPAC2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1cc(Cc2cc(C)nn(CC(=O)Cc3ccc(Br)cc3)c2=O)cc(OC)c1
InChIInChI=1S/C23H23BrN2O4/c1-15-8-18(9-17-11-21(29-2)13-22(12-17)30-3)23(28)26(25-15)14-20(27)10-16-4-6-19(24)7-5-16/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyAJDPQFSRDIPJGN-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.73
Rot. Bonds8

About 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one

2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 159955119) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one
PubChem CID159955119
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1cc(Cc2cc(C)nn(CC(=O)Cc3ccc(Br)cc3)c2=O)cc(OC)c1
InChIInChI=1S/C23H23BrN2O4/c1-15-8-18(9-17-11-21(29-2)13-22(12-17)30-3)23(28)26(25-15)14-20(27)10-16-4-6-19(24)7-5-16/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyAJDPQFSRDIPJGN-UHFFFAOYSA-N
XLogP3.73
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one (CID 159955119) is 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one is COc1cc(Cc2cc(C)nn(CC(=O)Cc3ccc(Br)cc3)c2=O)cc(OC)c1.
What is the InChIKey of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is AJDPQFSRDIPJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-15-8-18(9-17-11-21(29-2)13-22(12-17)30-3)23(28)26(25-15)14-20(27)10-16-4-6-19(24)7-5-16/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one?
2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 471.35 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 159955119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).