ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

C28H20N2O4 — CID 136653630

IUPACethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESCC.O=C1C(c2ccc3cccc(N4C(=O)c5ccccc5C4=O)c3n2)=C(O)c2ccccc21
InChIInChI=1S/C26H14N2O4.C2H6/c29-23-15-7-1-2-8-16(15)24(30)21(23)19-13-12-14-6-5-11-20(22(14)27-19)28-25(31)17-9-3-4-10-18(17)26(28)32;1-2/h1-13,29H;1-2H3
InChIKeyFVASZCGWXGFWLD-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.68
Rot. Bonds2

About ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 136653630) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
PubChem CID136653630
Molecular FormulaC28H20N2O4
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Nameethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESCC.O=C1C(c2ccc3cccc(N4C(=O)c5ccccc5C4=O)c3n2)=C(O)c2ccccc21
InChIInChI=1S/C26H14N2O4.C2H6/c29-23-15-7-1-2-8-16(15)24(30)21(23)19-13-12-14-6-5-11-20(22(14)27-19)28-25(31)17-9-3-4-10-18(17)26(28)32;1-2/h1-13,29H;1-2H3
InChIKeyFVASZCGWXGFWLD-UHFFFAOYSA-N
XLogP5.68
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
CID 158630312
3-hydroxy-2-[6-(4-methylphenyl)quinolin-2-yl]inden-1-one
CID 2755366
(3Z)-2-quinolin-8-yl-3-[tri(propan-2-yl)silylmethylidene]isoindol-1-one
CID 166443807
2-[6-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]isoindole-1,3-dione
CID 555038
2-(2-methylbenzotriazol-4-yl)isoindole-1,3-dione
CID 168516586
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
7-hydroxy-6-quinolin-2-ylcyclopenta[c]pyridin-2-ium-5-one
CID 4621471
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620
3-hydroxy-2-pyrimidin-4-ylinden-1-one
CID 135507037
3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione
CID 155177344
2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 118467727
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The IUPAC name of ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 136653630) is ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.
What is the SMILES notation for ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The canonical SMILES for ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is CC.O=C1C(c2ccc3cccc(N4C(=O)c5ccccc5C4=O)c3n2)=C(O)c2ccccc21.
What is the InChIKey of ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is FVASZCGWXGFWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O4.C2H6/c29-23-15-7-1-2-8-16(15)24(30)21(23)19-13-12-14-6-5-11-20(22(14)27-19)28-25(31)17-9-3-4-10-18(17)26(28)32;1-2/h1-13,29H;1-2H3.
What are the key properties of ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 448.48 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-(1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 136653630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).