2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione

C25H23NO6 — CID 157494391

IUPAC2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
SMILESCCOc1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1
InChIInChI=1S/C25H23NO6/c1-2-32-18-8-5-16(6-9-18)22(28)12-4-15-3-10-19-20(13-15)25(31)26(24(19)30)21-11-7-17(27)14-23(21)29/h3,5-6,8-10,13,21H,2,4,7,11-12,14H2,1H3
InChIKeyBXQOSBDCTNDNLG-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.19
Rot. Bonds7

About 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 157494391) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID157494391
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
SMILESCCOc1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1
InChIInChI=1S/C25H23NO6/c1-2-32-18-8-5-16(6-9-18)22(28)12-4-15-3-10-19-20(13-15)25(31)26(24(19)30)21-11-7-17(27)14-23(21)29/h3,5-6,8-10,13,21H,2,4,7,11-12,14H2,1H3
InChIKeyBXQOSBDCTNDNLG-UHFFFAOYSA-N
XLogP3.19
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 147267948
2-(2,6-dioxopiperidin-3-yl)-5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 146914502
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
CID 163513241
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
CID 159313667
5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 24586303
2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
CID 158125813
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 155296763

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione (CID 157494391) is 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione is CCOc1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is BXQOSBDCTNDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-2-32-18-8-5-16(6-9-18)22(28)12-4-15-3-10-19-20(13-15)25(31)26(24(19)30)21-11-7-17(27)14-23(21)29/h3,5-6,8-10,13,21H,2,4,7,11-12,14H2,1H3.
What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 433.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 157494391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).