2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one

C23H22N2O4S — CID 42942520

IUPAC2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCCOc1ccc(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-28-17-9-11-18(12-10-17)29-15-16(26)14-25-23(27)20-7-4-3-6-19(20)22(24-25)21-8-5-13-30-21/h3-13,16,26H,2,14-15H2,1H3
InChIKeyWEPLKNGEGGDCBN-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.96
Rot. Bonds8

About 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one

2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 42942520) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID42942520
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCCOc1ccc(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-28-17-9-11-18(12-10-17)29-15-16(26)14-25-23(27)20-7-4-3-6-19(20)22(24-25)21-8-5-13-30-21/h3-13,16,26H,2,14-15H2,1H3
InChIKeyWEPLKNGEGGDCBN-UHFFFAOYSA-N
XLogP3.96
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
CID 46632806
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-(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-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
CID 30686543
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
CID 71897733
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
CID 55535019
2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 46529535
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one (CID 42942520) is 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one is CCOc1ccc(OCC(O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is WEPLKNGEGGDCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-28-17-9-11-18(12-10-17)29-15-16(26)14-25-23(27)20-7-4-3-6-19(20)22(24-25)21-8-5-13-30-21/h3-13,16,26H,2,14-15H2,1H3.
What are the key properties of 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one?
2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 422.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 42942520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).