5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione

C23H23NO3 — CID 126843791

IUPAC5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1Cc1ccco1
InChIInChI=1S/C23H23NO3/c25-21-19-4-3-17(23-10-14-6-15(11-23)8-16(7-14)12-23)9-20(19)22(26)24(21)13-18-2-1-5-27-18/h1-5,9,14-16H,6-8,10-13H2
InChIKeyPWZFTRICCOEUEZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.54
Rot. Bonds3

About 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione

5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 126843791) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione
PubChem CID126843791
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1Cc1ccco1
InChIInChI=1S/C23H23NO3/c25-21-19-4-3-17(23-10-14-6-15(11-23)8-16(7-14)12-23)9-20(19)22(26)24(21)13-18-2-1-5-27-18/h1-5,9,14-16H,6-8,10-13H2
InChIKeyPWZFTRICCOEUEZ-UHFFFAOYSA-N
XLogP4.54
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione (CID 126843791) is 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C(=O)N1Cc1ccco1.
What is the InChIKey of 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is PWZFTRICCOEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-21-19-4-3-17(23-10-14-6-15(11-23)8-16(7-14)12-23)9-20(19)22(26)24(21)13-18-2-1-5-27-18/h1-5,9,14-16H,6-8,10-13H2.
What are the key properties of 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione?
5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 361.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-(furan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 126843791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).