2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one

C24H20F2N2O2 — CID 94386417

IUPAC2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(C[C@H](O)c3ccc(F)cc3F)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20F2N2O2/c1-14-7-8-15(2)20(11-14)23-17-5-3-4-6-18(17)24(30)28(27-23)13-22(29)19-10-9-16(25)12-21(19)26/h3-12,22,29H,13H2,1-2H3/t22-/m0/s1
InChIKeyNNSIAXLFGQXOPT-QFIPXVFZSA-N
MW406.43 g/mol
LogP4.69
Rot. Bonds4

About 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one

2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one (PubChem CID 94386417) has the molecular formula C24H20F2N2O2 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
PubChem CID94386417
Molecular FormulaC24H20F2N2O2
Molecular Weight406.43 g/mol
Exact Mass406.15
IUPAC Name2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(C[C@H](O)c3ccc(F)cc3F)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20F2N2O2/c1-14-7-8-15(2)20(11-14)23-17-5-3-4-6-18(17)24(30)28(27-23)13-22(29)19-10-9-16(25)12-21(19)26/h3-12,22,29H,13H2,1-2H3/t22-/m0/s1
InChIKeyNNSIAXLFGQXOPT-QFIPXVFZSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-4-methylphthalazin-1-one
CID 51728787
4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
CID 43038180
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
CID 71897733
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 47053259
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 110885169
4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 9370781
4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
CID 43046449
6-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 110921670
2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41088088
4-(3,4-difluorophenyl)-2-[(2R)-2-hydroxy-2-phenylethyl]phthalazin-1-one
CID 94600109
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
CID 111751775

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The IUPAC name of 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one (CID 94386417) is 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one is Cc1ccc(C)c(-c2nn(C[C@H](O)c3ccc(F)cc3F)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
The InChIKey is NNSIAXLFGQXOPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20F2N2O2/c1-14-7-8-15(2)20(11-14)23-17-5-3-4-6-18(17)24(30)28(27-23)13-22(29)19-10-9-16(25)12-21(19)26/h3-12,22,29H,13H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one?
2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one has a molecular weight of 406.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one is sourced from PubChem (CID 94386417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).