2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one

C35H33FN2O4 — CID 69398015

IUPAC2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(Cn2nc(C)c(-c3ccccc3OCc3ccccc3)c(CCc3cccc(F)c3)c2=O)cc(OC)c1
InChIInChI=1S/C35H33FN2O4/c1-24-34(31-14-7-8-15-33(31)42-23-26-10-5-4-6-11-26)32(17-16-25-12-9-13-28(36)18-25)35(39)38(37-24)22-27-19-29(40-2)21-30(20-27)41-3/h4-15,18-21H,16-17,22-23H2,1-3H3
InChIKeyJIDZXBLAGFJRNR-UHFFFAOYSA-N
MW564.66 g/mol
LogP6.79
Rot. Bonds11

About 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one

2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one (PubChem CID 69398015) has the molecular formula C35H33FN2O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
PubChem CID69398015
Molecular FormulaC35H33FN2O4
Molecular Weight564.66 g/mol
Exact Mass564.24
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(Cn2nc(C)c(-c3ccccc3OCc3ccccc3)c(CCc3cccc(F)c3)c2=O)cc(OC)c1
InChIInChI=1S/C35H33FN2O4/c1-24-34(31-14-7-8-15-33(31)42-23-26-10-5-4-6-11-26)32(17-16-25-12-9-13-28(36)18-25)35(39)38(37-24)22-27-19-29(40-2)21-30(20-27)41-3/h4-15,18-21H,16-17,22-23H2,1-3H3
InChIKeyJIDZXBLAGFJRNR-UHFFFAOYSA-N
XLogP6.79
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one (CID 69398015) is 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one is COc1cc(Cn2nc(C)c(-c3ccccc3OCc3ccccc3)c(CCc3cccc(F)c3)c2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The InChIKey is JIDZXBLAGFJRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O4/c1-24-34(31-14-7-8-15-33(31)42-23-26-10-5-4-6-11-26)32(17-16-25-12-9-13-28(36)18-25)35(39)38(37-24)22-27-19-29(40-2)21-30(20-27)41-3/h4-15,18-21H,16-17,22-23H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one has a molecular weight of 564.66 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl]-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 69398015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).