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

C29H29FN2O5 — CID 16678382

IUPAC4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1OC
InChIInChI=1S/C29H29FN2O5/c1-18-27(22-10-5-6-11-24(22)33)23(13-12-19-8-7-9-21(30)14-19)29(34)32(31-18)17-20-15-25(35-2)28(37-4)26(16-20)36-3/h5-11,14-16,33H,12-13,17H2,1-4H3
InChIKeyRCMRKYKVRYOZHA-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.92
Rot. Bonds9

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

4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one (PubChem CID 16678382) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one
PubChem CID16678382
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1OC
InChIInChI=1S/C29H29FN2O5/c1-18-27(22-10-5-6-11-24(22)33)23(13-12-19-8-7-9-21(30)14-19)29(34)32(31-18)17-20-15-25(35-2)28(37-4)26(16-20)36-3/h5-11,14-16,33H,12-13,17H2,1-4H3
InChIKeyRCMRKYKVRYOZHA-UHFFFAOYSA-N
XLogP4.92
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one (CID 16678382) is 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one is COc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OC)c1OC.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
The InChIKey is RCMRKYKVRYOZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-18-27(22-10-5-6-11-24(22)33)23(13-12-19-8-7-9-21(30)14-19)29(34)32(31-18)17-20-15-25(35-2)28(37-4)26(16-20)36-3/h5-11,14-16,33H,12-13,17H2,1-4H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one?
4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one has a molecular weight of 504.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 16678382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).