4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one

C27H25FN2O3 — CID 16678480

IUPAC4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1cccc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-18-26(23-11-3-4-12-25(23)31)24(14-13-19-7-5-9-21(28)15-19)27(32)30(29-18)17-20-8-6-10-22(16-20)33-2/h3-12,15-16,31H,13-14,17H2,1-2H3
InChIKeyDJELRFNRWKYSAN-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.91
Rot. Bonds7

About 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one

4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 16678480) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
PubChem CID16678480
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1cccc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-18-26(23-11-3-4-12-25(23)31)24(14-13-19-7-5-9-21(28)15-19)27(32)30(29-18)17-20-8-6-10-22(16-20)33-2/h3-12,15-16,31H,13-14,17H2,1-2H3
InChIKeyDJELRFNRWKYSAN-UHFFFAOYSA-N
XLogP4.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one (CID 16678480) is 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one is COc1cccc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)c1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is DJELRFNRWKYSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-18-26(23-11-3-4-12-25(23)31)24(14-13-19-7-5-9-21(28)15-19)27(32)30(29-18)17-20-8-6-10-22(16-20)33-2/h3-12,15-16,31H,13-14,17H2,1-2H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 444.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-2-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 16678480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).