2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one

C29H29FN2O4 — CID 16678383

IUPAC2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1cc(CCn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1
InChIInChI=1S/C29H29FN2O4/c1-19-28(25-9-4-5-10-27(25)33)26(12-11-20-7-6-8-22(30)15-20)29(34)32(31-19)14-13-21-16-23(35-2)18-24(17-21)36-3/h4-10,15-18,33H,11-14H2,1-3H3
InChIKeySMBKARLQWMESRA-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.11
Rot. Bonds9

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

2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (PubChem CID 16678383) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
PubChem CID16678383
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1cc(CCn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1
InChIInChI=1S/C29H29FN2O4/c1-19-28(25-9-4-5-10-27(25)33)26(12-11-20-7-6-8-22(30)15-20)29(34)32(31-19)14-13-21-16-23(35-2)18-24(17-21)36-3/h4-10,15-18,33H,11-14H2,1-3H3
InChIKeySMBKARLQWMESRA-UHFFFAOYSA-N
XLogP5.11
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (CID 16678383) is 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is COc1cc(CCn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is SMBKARLQWMESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-19-28(25-9-4-5-10-27(25)33)26(12-11-20-7-6-8-22(30)15-20)29(34)32(31-19)14-13-21-16-23(35-2)18-24(17-21)36-3/h4-10,15-18,33H,11-14H2,1-3H3.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 488.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 16678383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).