2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one

C22H26N2O3 — CID 55535019

IUPAC2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(O)COc2ccc(C(C)(C)C)cc2)c(=O)c2ccccc12
InChIInChI=1S/C22H26N2O3/c1-15-19-7-5-6-8-20(19)21(26)24(23-15)13-17(25)14-27-18-11-9-16(10-12-18)22(2,3)4/h5-12,17,25H,13-14H2,1-4H3
InChIKeyNDSXUPBHFIHEHB-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.44
Rot. Bonds5

About 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one

2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one (PubChem CID 55535019) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
PubChem CID55535019
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(O)COc2ccc(C(C)(C)C)cc2)c(=O)c2ccccc12
InChIInChI=1S/C22H26N2O3/c1-15-19-7-5-6-8-20(19)21(26)24(23-15)13-17(25)14-27-18-11-9-16(10-12-18)22(2,3)4/h5-12,17,25H,13-14H2,1-4H3
InChIKeyNDSXUPBHFIHEHB-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 42942520
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 60612567
2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-4-methylphthalazin-1-one
CID 145365311
methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
CID 46632806
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one
CID 25491199
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
2-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-4-methylphthalazin-1-one
CID 51728787

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one (CID 55535019) is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one is Cc1nn(CC(O)COc2ccc(C(C)(C)C)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one?
The InChIKey is NDSXUPBHFIHEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-19-7-5-6-8-20(19)21(26)24(23-15)13-17(25)14-27-18-11-9-16(10-12-18)22(2,3)4/h5-12,17,25H,13-14H2,1-4H3.
What are the key properties of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one?
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 55535019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).