2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one

C25H24N2O4S — CID 30686543

IUPAC2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
SMILESC=CCc1ccc(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C25H24N2O4S/c1-3-7-17-11-12-21(22(14-17)30-2)31-16-18(28)15-27-25(29)20-9-5-4-8-19(20)24(26-27)23-10-6-13-32-23/h3-6,8-14,18,28H,1,7,15-16H2,2H3/t18-/m1/s1
InChIKeyMXIXOPYAQMFIRJ-GOSISDBHSA-N
MW448.54 g/mol
LogP4.30
Rot. Bonds9

About 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one

2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 30686543) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID30686543
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
SMILESC=CCc1ccc(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C25H24N2O4S/c1-3-7-17-11-12-21(22(14-17)30-2)31-16-18(28)15-27-25(29)20-9-5-4-8-19(20)24(26-27)23-10-6-13-32-23/h3-6,8-14,18,28H,1,7,15-16H2,2H3/t18-/m1/s1
InChIKeyMXIXOPYAQMFIRJ-GOSISDBHSA-N
XLogP4.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
methyl 4-[2-hydroxy-3-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propoxy]benzoate
CID 46632806
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 78881021
2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 95352235
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7120868
1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 24606427
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-thiophen-2-ylphthalazin-1-one
CID 71897733
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
CID 21237632
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one (CID 30686543) is 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one is C=CCc1ccc(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is MXIXOPYAQMFIRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-7-17-11-12-21(22(14-17)30-2)31-16-18(28)15-27-25(29)20-9-5-4-8-19(20)24(26-27)23-10-6-13-32-23/h3-6,8-14,18,28H,1,7,15-16H2,2H3/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one?
2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 448.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 30686543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).