2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione

C23H25NO3 — CID 146387363

IUPAC2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione
SMILESCC(CCN1C(=O)c2ccccc2C1=O)Oc1cccc2c1CCCCC2
InChIInChI=1S/C23H25NO3/c1-16(27-21-13-7-9-17-8-3-2-4-10-18(17)21)14-15-24-22(25)19-11-5-6-12-20(19)23(24)26/h5-7,9,11-13,16H,2-4,8,10,14-15H2,1H3
InChIKeyKFVWZRKCYNPDQE-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.41
Rot. Bonds5

About 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione

2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione (PubChem CID 146387363) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione
PubChem CID146387363
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione
SMILESCC(CCN1C(=O)c2ccccc2C1=O)Oc1cccc2c1CCCCC2
InChIInChI=1S/C23H25NO3/c1-16(27-21-13-7-9-17-8-3-2-4-10-18(17)21)14-15-24-22(25)19-11-5-6-12-20(19)23(24)26/h5-7,9,11-13,16H,2-4,8,10,14-15H2,1H3
InChIKeyKFVWZRKCYNPDQE-UHFFFAOYSA-N
XLogP4.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.41
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 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione (CID 146387363) is 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione is CC(CCN1C(=O)c2ccccc2C1=O)Oc1cccc2c1CCCCC2.
What is the InChIKey of 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione?
The InChIKey is KFVWZRKCYNPDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16(27-21-13-7-9-17-8-3-2-4-10-18(17)21)14-15-24-22(25)19-11-5-6-12-20(19)23(24)26/h5-7,9,11-13,16H,2-4,8,10,14-15H2,1H3.
What are the key properties of 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione?
2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione has a molecular weight of 363.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 146387363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).