2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one

C25H22N2O5 — CID 36524382

IUPAC2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1C[C@H](O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O5/c28-19(15-30-14-17-10-11-22-23(12-17)32-16-31-22)13-27-25(29)21-9-5-4-8-20(21)24(26-27)18-6-2-1-3-7-18/h1-12,19,28H,13-16H2/t19-/m0/s1
InChIKeyCAZPFMLUDWNEGJ-IBGZPJMESA-N
MW430.46 g/mol
LogP3.37
Rot. Bonds7

About 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one

2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one (PubChem CID 36524382) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
PubChem CID36524382
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1C[C@H](O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O5/c28-19(15-30-14-17-10-11-22-23(12-17)32-16-31-22)13-27-25(29)21-9-5-4-8-20(21)24(26-27)18-6-2-1-3-7-18/h1-12,19,28H,13-16H2/t19-/m0/s1
InChIKeyCAZPFMLUDWNEGJ-IBGZPJMESA-N
XLogP3.37
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 42896084
2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 26011478
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
CID 44721584
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 31569976

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one (CID 36524382) is 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1C[C@H](O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
The InChIKey is CAZPFMLUDWNEGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22N2O5/c28-19(15-30-14-17-10-11-22-23(12-17)32-16-31-22)13-27-25(29)21-9-5-4-8-20(21)24(26-27)18-6-2-1-3-7-18/h1-12,19,28H,13-16H2/t19-/m0/s1.
What are the key properties of 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one?
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one has a molecular weight of 430.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 36524382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).