2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione

C23H32N2O8 — CID 3095266

IUPAC2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H32N2O8/c1-18(25-22(27)19-4-2-3-5-20(19)23(25)28)21(26)24-6-8-29-10-12-31-14-16-33-17-15-32-13-11-30-9-7-24/h2-5,18H,6-17H2,1H3
InChIKeyYRRRQRZRMGXMDJ-UHFFFAOYSA-N
MW464.52 g/mol
LogP0.60
Rot. Bonds2

About 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione

2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione (PubChem CID 3095266) has the molecular formula C23H32N2O8 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione
PubChem CID3095266
Molecular FormulaC23H32N2O8
Molecular Weight464.52 g/mol
Exact Mass464.22
IUPAC Name2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H32N2O8/c1-18(25-22(27)19-4-2-3-5-20(19)23(25)28)21(26)24-6-8-29-10-12-31-14-16-33-17-15-32-13-11-30-9-7-24/h2-5,18H,6-17H2,1H3
InChIKeyYRRRQRZRMGXMDJ-UHFFFAOYSA-N
XLogP0.60
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione (CID 3095266) is 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione?
The InChIKey is YRRRQRZRMGXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O8/c1-18(25-22(27)19-4-2-3-5-20(19)23(25)28)21(26)24-6-8-29-10-12-31-14-16-33-17-15-32-13-11-30-9-7-24/h2-5,18H,6-17H2,1H3.
What are the key properties of 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione?
2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 464.52 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 3095266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).