4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione

C23H21NO4 — CID 141214913

IUPAC4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C23H21NO4/c1-4-27-20-15-11-7-8-12-16(15)21(28-5-2)19-18(20)22(25)24(23(19)26)17-13-9-6-10-14(17)3/h6-13H,4-5H2,1-3H3
InChIKeyRIYPYCNSGRWWOB-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.75
Rot. Bonds5

About 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione

4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione (PubChem CID 141214913) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
PubChem CID141214913
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C23H21NO4/c1-4-27-20-15-11-7-8-12-16(15)21(28-5-2)19-18(20)22(25)24(23(19)26)17-13-9-6-10-14(17)3/h6-13H,4-5H2,1-3H3
InChIKeyRIYPYCNSGRWWOB-UHFFFAOYSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid
CID 151666802
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
CID 141185203
2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde
CID 89126827
4,5-dimethoxy-2-(2-methylphenyl)isoindole-1,3-dione
CID 832150
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377441
3-anilino-4-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110588436
ethane;1-(2-methylphenyl)pyrrole-2,5-dione
CID 67631676
4-bromo-2-(2-methylphenyl)isoindole-1,3-dione
CID 169336941
N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide
CID 143330024
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetic acid;ethyl 2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetate
CID 159017944

Frequently Asked Questions

What is the IUPAC name of 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione (CID 141214913) is 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccccc1C)C2=O.
What is the InChIKey of 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione?
The InChIKey is RIYPYCNSGRWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-4-27-20-15-11-7-8-12-16(15)21(28-5-2)19-18(20)22(25)24(23(19)26)17-13-9-6-10-14(17)3/h6-13H,4-5H2,1-3H3.
What are the key properties of 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione?
4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione has a molecular weight of 375.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 141214913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).