5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one

C20H12O4 — CID 166453632

IUPAC5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one
SMILESO=C1C(O)=Cc2cc(-c3ccc4c(c3)OCO4)cc3cccc1c23
InChIInChI=1S/C20H12O4/c21-16-8-14-7-13(11-4-5-17-18(9-11)24-10-23-17)6-12-2-1-3-15(19(12)14)20(16)22/h1-9,21H,10H2
InChIKeyQGEKMPSPWSONRA-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.33
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one

5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one (PubChem CID 166453632) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one
PubChem CID166453632
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one
SMILESO=C1C(O)=Cc2cc(-c3ccc4c(c3)OCO4)cc3cccc1c23
InChIInChI=1S/C20H12O4/c21-16-8-14-7-13(11-4-5-17-18(9-11)24-10-23-17)6-12-2-1-3-15(19(12)14)20(16)22/h1-9,21H,10H2
InChIKeyQGEKMPSPWSONRA-UHFFFAOYSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-hydroxyphenalen-1-one
CID 166453648
8-bromo-2-hydroxyphenalen-1-one
CID 166453557
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
CID 11242192
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 54081891
3-(1,3-benzodioxol-5-yl)-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 121384909
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one (CID 166453632) is 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one is O=C1C(O)=Cc2cc(-c3ccc4c(c3)OCO4)cc3cccc1c23.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one?
The InChIKey is QGEKMPSPWSONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c21-16-8-14-7-13(11-4-5-17-18(9-11)24-10-23-17)6-12-2-1-3-15(19(12)14)20(16)22/h1-9,21H,10H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one?
5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one has a molecular weight of 316.31 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-hydroxyphenalen-1-one is sourced from PubChem (CID 166453632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).