methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate

C25H22N2O5 — CID 46529511

IUPACmethyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-31-25(30)18-11-13-20(14-12-18)32-16-19(28)15-27-24(29)22-10-6-5-9-21(22)23(26-27)17-7-3-2-4-8-17/h2-14,19,28H,15-16H2,1H3
InChIKeyLQCCAIIJHRRZBP-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.29
Rot. Bonds7

About methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate

methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate (PubChem CID 46529511) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
PubChem CID46529511
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namemethyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-31-25(30)18-11-13-20(14-12-18)32-16-19(28)15-27-24(29)22-10-6-5-9-21(22)23(26-27)17-7-3-2-4-8-17/h2-14,19,28H,15-16H2,1H3
InChIKeyLQCCAIIJHRRZBP-UHFFFAOYSA-N
XLogP3.29
TPSA90.65 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 ≤ 53.29
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
methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
CID 46632806
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
CID 46596137
2-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 26011478
2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 42942520
2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 46529535
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
CID 55535019
methyl 4-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
CID 47130684
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate (CID 46529511) is methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate is COC(=O)c1ccc(OCC(O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate?
The InChIKey is LQCCAIIJHRRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-31-25(30)18-11-13-20(14-12-18)32-16-19(28)15-27-24(29)22-10-6-5-9-21(22)23(26-27)17-7-3-2-4-8-17/h2-14,19,28H,15-16H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate?
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate is sourced from PubChem (CID 46529511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).