2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one

C23H18Cl2N2O3 — CID 26011478

IUPAC2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H18Cl2N2O3/c24-16-10-11-20(25)21(12-16)30-14-17(28)13-27-23(29)19-9-5-4-8-18(19)22(26-27)15-6-2-1-3-7-15/h1-12,17,28H,13-14H2/t17-/m1/s1
InChIKeySMXJGLUMLAJEDS-QGZVFWFLSA-N
MW441.31 g/mol
LogP4.81
Rot. Bonds6

About 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one

2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one (PubChem CID 26011478) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
PubChem CID26011478
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC Name2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H18Cl2N2O3/c24-16-10-11-20(25)21(12-16)30-14-17(28)13-27-23(29)19-9-5-4-8-18(19)22(26-27)15-6-2-1-3-7-15/h1-12,17,28H,13-14H2/t17-/m1/s1
InChIKeySMXJGLUMLAJEDS-QGZVFWFLSA-N
XLogP4.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one (CID 26011478) is 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H](O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
The InChIKey is SMXJGLUMLAJEDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c24-16-10-11-20(25)21(12-16)30-14-17(28)13-27-23(29)19-9-5-4-8-18(19)22(26-27)15-6-2-1-3-7-15/h1-12,17,28H,13-14H2/t17-/m1/s1.
What are the key properties of 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one has a molecular weight of 441.31 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 26011478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).