2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione

C27H31NO6 — CID 15552356

IUPAC2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione
SMILESCOC1=C(OC)C(=O)C2=C(CC(CCCCCCCCN3C(=O)c4ccccc4C3=O)C2)C1=O
InChIInChI=1S/C27H31NO6/c1-33-24-22(29)20-15-17(16-21(20)23(30)25(24)34-2)11-7-5-3-4-6-10-14-28-26(31)18-12-8-9-13-19(18)27(28)32/h8-9,12-13,17H,3-7,10-11,14-16H2,1-2H3
InChIKeyDDTUVOPLEBODAD-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.38
Rot. Bonds11

About 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione

2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione (PubChem CID 15552356) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione
PubChem CID15552356
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione
SMILESCOC1=C(OC)C(=O)C2=C(CC(CCCCCCCCN3C(=O)c4ccccc4C3=O)C2)C1=O
InChIInChI=1S/C27H31NO6/c1-33-24-22(29)20-15-17(16-21(20)23(30)25(24)34-2)11-7-5-3-4-6-10-14-28-26(31)18-12-8-9-13-19(18)27(28)32/h8-9,12-13,17H,3-7,10-11,14-16H2,1-2H3
InChIKeyDDTUVOPLEBODAD-UHFFFAOYSA-N
XLogP4.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione (CID 15552356) is 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione is COC1=C(OC)C(=O)C2=C(CC(CCCCCCCCN3C(=O)c4ccccc4C3=O)C2)C1=O.
What is the InChIKey of 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione?
The InChIKey is DDTUVOPLEBODAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-33-24-22(29)20-15-17(16-21(20)23(30)25(24)34-2)11-7-5-3-4-6-10-14-28-26(31)18-12-8-9-13-19(18)27(28)32/h8-9,12-13,17H,3-7,10-11,14-16H2,1-2H3.
What are the key properties of 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione?
2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione has a molecular weight of 465.55 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione is sourced from PubChem (CID 15552356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).