2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

C25H22N2O4 — CID 118593700

IUPAC2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESO=C1C2Cc3ccccc3CC2C(=O)N1CN1C(=O)C2Cc3ccccc3CC2C1=O
InChIInChI=1S/C25H22N2O4/c28-22-18-9-14-5-1-2-6-15(14)10-19(18)23(29)26(22)13-27-24(30)20-11-16-7-3-4-8-17(16)12-21(20)25(27)31/h1-8,18-21H,9-13H2
InChIKeyOQXBYZXECYWCGZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.74
Rot. Bonds2

About 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (PubChem CID 118593700) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
PubChem CID118593700
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESO=C1C2Cc3ccccc3CC2C(=O)N1CN1C(=O)C2Cc3ccccc3CC2C1=O
InChIInChI=1S/C25H22N2O4/c28-22-18-9-14-5-1-2-6-15(14)10-19(18)23(29)26(22)13-27-24(30)20-11-16-7-3-4-8-17(16)12-21(20)25(27)31/h1-8,18-21H,9-13H2
InChIKeyOQXBYZXECYWCGZ-UHFFFAOYSA-N
XLogP1.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (CID 118593700) is 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is O=C1C2Cc3ccccc3CC2C(=O)N1CN1C(=O)C2Cc3ccccc3CC2C1=O.
What is the InChIKey of 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The InChIKey is OQXBYZXECYWCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-22-18-9-14-5-1-2-6-15(14)10-19(18)23(29)26(22)13-27-24(30)20-11-16-7-3-4-8-17(16)12-21(20)25(27)31/h1-8,18-21H,9-13H2.
What are the key properties of 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)methyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 118593700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).