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

C23H20N2O5S — CID 46632806

IUPACmethyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-29-23(28)15-8-10-17(11-9-15)30-14-16(26)13-25-22(27)19-6-3-2-5-18(19)21(24-25)20-7-4-12-31-20/h2-12,16,26H,13-14H2,1H3
InChIKeyAHSBEXXHBVVSHJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.35
Rot. Bonds7

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

methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate (PubChem CID 46632806) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
PubChem CID46632806
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namemethyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-29-23(28)15-8-10-17(11-9-15)30-14-16(26)13-25-22(27)19-6-3-2-5-18(19)21(24-25)20-7-4-12-31-20/h2-12,16,26H,13-14H2,1H3
InChIKeyAHSBEXXHBVVSHJ-UHFFFAOYSA-N
XLogP3.35
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 42942520
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
2-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]-4-thiophen-2-ylphthalazin-1-one
CID 25493199
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
CID 30686543
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-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
2-[(2S)-2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propyl]isoindole-1,3-dione
CID 32529495
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
CID 71897733
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
CID 55535019
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate (CID 46632806) is methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate is COC(=O)c1ccc(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate?
The InChIKey is AHSBEXXHBVVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-29-23(28)15-8-10-17(11-9-15)30-14-16(26)13-25-22(27)19-6-3-2-5-18(19)21(24-25)20-7-4-12-31-20/h2-12,16,26H,13-14H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate?
methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate is sourced from PubChem (CID 46632806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).