3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid

C25H23NO6 — CID 151666802

IUPAC3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C)c(C(=O)O)c1C)C2=O
InChIInChI=1S/C25H23NO6/c1-5-31-21-15-9-7-8-10-16(15)22(32-6-2)20-19(21)23(27)26(24(20)28)17-12-11-13(3)18(14(17)4)25(29)30/h7-12H,5-6H2,1-4H3,(H,29,30)
InChIKeyQXRWQUJIVGISOG-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.75
Rot. Bonds6

About 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid

3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid (PubChem CID 151666802) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid
PubChem CID151666802
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C)c(C(=O)O)c1C)C2=O
InChIInChI=1S/C25H23NO6/c1-5-31-21-15-9-7-8-10-16(15)22(32-6-2)20-19(21)23(27)26(24(20)28)17-12-11-13(3)18(14(17)4)25(29)30/h7-12H,5-6H2,1-4H3,(H,29,30)
InChIKeyQXRWQUJIVGISOG-UHFFFAOYSA-N
XLogP4.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
CID 141214913
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
CID 141185203
ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
CID 25179836
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
2-chloro-1-ethoxy-3-methyl-9H-carbazole-4-carboxylic acid
CID 69282857
3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
CID 54509278
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid
CID 67088277
2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide
CID 10210532
(2-ethoxy-3,6-dimethylphenyl)-piperazin-1-ylmethanone
CID 82266893
2-methoxy-5,6-dimethyl-3-phenylbenzoic acid
CID 175512460

Frequently Asked Questions

What is the IUPAC name of 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid?
The IUPAC name of 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid (CID 151666802) is 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C)c(C(=O)O)c1C)C2=O.
What is the InChIKey of 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid?
The InChIKey is QXRWQUJIVGISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-5-31-21-15-9-7-8-10-16(15)22(32-6-2)20-19(21)23(27)26(24(20)28)17-12-11-13(3)18(14(17)4)25(29)30/h7-12H,5-6H2,1-4H3,(H,29,30).
What are the key properties of 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid?
3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 151666802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).