2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one

C27H28N2O3 — CID 46529535

IUPAC2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CC(O)COc3ccccc3C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H28N2O3/c1-18(2)22-8-6-7-11-25(22)32-17-21(30)16-29-27(31)24-10-5-4-9-23(24)26(28-29)20-14-12-19(3)13-15-20/h4-15,18,21,30H,16-17H2,1-3H3
InChIKeyWKJOBFFYYKZTFK-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.94
Rot. Bonds7

About 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one

2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 46529535) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID46529535
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CC(O)COc3ccccc3C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H28N2O3/c1-18(2)22-8-6-7-11-25(22)32-17-21(30)16-29-27(31)24-10-5-4-9-23(24)26(28-29)20-14-12-19(3)13-15-20/h4-15,18,21,30H,16-17H2,1-3H3
InChIKeyWKJOBFFYYKZTFK-UHFFFAOYSA-N
XLogP4.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.94
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
2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 26011478
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one
CID 36526344
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
7-fluoro-3-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]quinazolin-4-one
CID 52541560
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
1-(2-propan-2-ylphenoxy)-3-(5-pyridin-4-ylpyrazol-1-yl)propan-2-ol
CID 109411907
4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
4-[2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]tetrazol-5-yl]benzamide
CID 56684959

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one (CID 46529535) is 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one is Cc1ccc(-c2nn(CC(O)COc3ccccc3C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is WKJOBFFYYKZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18(2)22-8-6-7-11-25(22)32-17-21(30)16-29-27(31)24-10-5-4-9-23(24)26(28-29)20-14-12-19(3)13-15-20/h4-15,18,21,30H,16-17H2,1-3H3.
What are the key properties of 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 428.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 46529535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).