3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol

C20H22N2OSe — CID 122395570

IUPAC3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol
SMILESCc1cc(C)c(-c2nnc([Se]CCCO)c3ccccc23)c(C)c1
InChIInChI=1S/C20H22N2OSe/c1-13-11-14(2)18(15(3)12-13)19-16-7-4-5-8-17(16)20(22-21-19)24-10-6-9-23/h4-5,7-8,11-12,23H,6,9-10H2,1-3H3
InChIKeyDFHKAEFPPJHIKD-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.35
Rot. Bonds5

About 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol

3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol (PubChem CID 122395570) has the molecular formula C20H22N2OSe and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol
PubChem CID122395570
Molecular FormulaC20H22N2OSe
Molecular Weight385.37 g/mol
Exact Mass386.09
IUPAC Name3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol
SMILESCc1cc(C)c(-c2nnc([Se]CCCO)c3ccccc23)c(C)c1
InChIInChI=1S/C20H22N2OSe/c1-13-11-14(2)18(15(3)12-13)19-16-7-4-5-8-17(16)20(22-21-19)24-10-6-9-23/h4-5,7-8,11-12,23H,6,9-10H2,1-3H3
InChIKeyDFHKAEFPPJHIKD-UHFFFAOYSA-N
XLogP3.35
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol?
The IUPAC name of 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol (CID 122395570) is 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol is Cc1cc(C)c(-c2nnc([Se]CCCO)c3ccccc23)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol?
The InChIKey is DFHKAEFPPJHIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OSe/c1-13-11-14(2)18(15(3)12-13)19-16-7-4-5-8-17(16)20(22-21-19)24-10-6-9-23/h4-5,7-8,11-12,23H,6,9-10H2,1-3H3.
What are the key properties of 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol?
3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol has a molecular weight of 385.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,6-trimethylphenyl)phthalazin-1-yl]selanylpropan-1-ol is sourced from PubChem (CID 122395570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).