4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione

C24H23NO4 — CID 58079373

IUPAC4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3cc(CCC(=O)Cc4ccccc4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C24H23NO4/c26-19(13-16-4-2-1-3-5-16)8-6-17-7-10-21-18(12-17)15-25(24(21)29)22-11-9-20(27)14-23(22)28/h1-5,7,10,12,22H,6,8-9,11,13-15H2
InChIKeyXLVTYTORERLCDO-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.08
Rot. Bonds6

About 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58079373) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58079373
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3cc(CCC(=O)Cc4ccccc4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C24H23NO4/c26-19(13-16-4-2-1-3-5-16)8-6-17-7-10-21-18(12-17)15-25(24(21)29)22-11-9-20(27)14-23(22)28/h1-5,7,10,12,22H,6,8-9,11,13-15H2
InChIKeyXLVTYTORERLCDO-UHFFFAOYSA-N
XLogP3.08
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159383067
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 147267948
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298
4-[3-[5-(3-chloro-4-methylphenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]cyclohexane-1,3-dione
CID 157060395

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58079373) is 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3cc(CCC(=O)Cc4ccccc4)ccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is XLVTYTORERLCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c26-19(13-16-4-2-1-3-5-16)8-6-17-7-10-21-18(12-17)15-25(24(21)29)22-11-9-20(27)14-23(22)28/h1-5,7,10,12,22H,6,8-9,11,13-15H2.
What are the key properties of 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58079373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).