2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione

C21H17NO3 — CID 155539591

IUPAC2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCc1ccc(N2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
InChIInChI=1S/C21H17NO3/c1-3-13-7-9-15(10-8-13)22-20(23)17-11-14-5-4-6-19(25-2)16(14)12-18(17)21(22)24/h4-12H,3H2,1-2H3
InChIKeyWTGLMGIGDPHSKR-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.21
Rot. Bonds3

About 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione

2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155539591) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155539591
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCc1ccc(N2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
InChIInChI=1S/C21H17NO3/c1-3-13-7-9-15(10-8-13)22-20(23)17-11-14-5-4-6-19(25-2)16(14)12-18(17)21(22)24/h4-12H,3H2,1-2H3
InChIKeyWTGLMGIGDPHSKR-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.21
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-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione (CID 155539591) is 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione is CCc1ccc(N2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is WTGLMGIGDPHSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-3-13-7-9-15(10-8-13)22-20(23)17-11-14-5-4-6-19(25-2)16(14)12-18(17)21(22)24/h4-12H,3H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 331.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155539591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).