7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione

C23H28N2O6 — CID 67646685

IUPAC7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCCO)C=CC=CC12.O=C1NC(=O)C2(CCCO)C=CC=CC12
InChIInChI=1S/C12H15NO3.C11H13NO3/c14-8-4-3-7-12-6-2-1-5-9(12)10(15)13-11(12)16;13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h1-2,5-6,9,14H,3-4,7-8H2,(H,13,15,16);1-2,4-5,8,13H,3,6-7H2,(H,12,14,15)
InChIKeyOHFJAXGQHGXEGB-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.68
Rot. Bonds7

About 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione

7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione (PubChem CID 67646685) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
PubChem CID67646685
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCCO)C=CC=CC12.O=C1NC(=O)C2(CCCO)C=CC=CC12
InChIInChI=1S/C12H15NO3.C11H13NO3/c14-8-4-3-7-12-6-2-1-5-9(12)10(15)13-11(12)16;13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h1-2,5-6,9,14H,3-4,7-8H2,(H,13,15,16);1-2,4-5,8,13H,3,6-7H2,(H,12,14,15)
InChIKeyOHFJAXGQHGXEGB-UHFFFAOYSA-N
XLogP0.68
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione (CID 67646685) is 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CCCCO)C=CC=CC12.O=C1NC(=O)C2(CCCO)C=CC=CC12.
What is the InChIKey of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
The InChIKey is OHFJAXGQHGXEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C11H13NO3/c14-8-4-3-7-12-6-2-1-5-9(12)10(15)13-11(12)16;13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h1-2,5-6,9,14H,3-4,7-8H2,(H,13,15,16);1-2,4-5,8,13H,3,6-7H2,(H,12,14,15).
What are the key properties of 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione?
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione has a molecular weight of 428.49 g/mol, XLogP of 0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67646685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).