2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one

C17H15BrN2O3 — CID 25491199

IUPAC2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1C[C@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c18-13-5-7-15(8-6-13)23-11-14(21)10-20-17(22)16-4-2-1-3-12(16)9-19-20/h1-9,14,21H,10-11H2/t14-/m0/s1
InChIKeyKMRZYTJFRUBGQI-AWEZNQCLSA-N
MW375.22 g/mol
LogP2.60
Rot. Bonds5

About 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one

2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one (PubChem CID 25491199) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one
PubChem CID25491199
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1C[C@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c18-13-5-7-15(8-6-13)23-11-14(21)10-20-17(22)16-4-2-1-3-12(16)9-19-20/h1-9,14,21H,10-11H2/t14-/m0/s1
InChIKeyKMRZYTJFRUBGQI-AWEZNQCLSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)pyridazin-3-one
CID 146135540
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one
CID 16782663
2-[2-(2-phenoxyethoxy)ethyl]phthalazin-1-one
CID 2299361
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
CID 55535019
2-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]phthalazin-1-one
CID 47073559
2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one
CID 47556664
2-(3-amino-2-ethoxypropyl)phthalazin-1-one
CID 55147039
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
CID 24562567

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one?
The IUPAC name of 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one (CID 25491199) is 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one.
What is the SMILES notation for 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one?
The canonical SMILES for 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one is O=c1c2ccccc2cnn1C[C@H](O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one?
The InChIKey is KMRZYTJFRUBGQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c18-13-5-7-15(8-6-13)23-11-14(21)10-20-17(22)16-4-2-1-3-12(16)9-19-20/h1-9,14,21H,10-11H2/t14-/m0/s1.
What are the key properties of 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one?
2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one has a molecular weight of 375.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one is sourced from PubChem (CID 25491199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).