2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione

C23H22N2O4 — CID 11234686

IUPAC2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
SMILESCN(C)/C=C(\C(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-24(2)15-19(21(27)16-9-4-3-5-10-16)20(26)13-8-14-25-22(28)17-11-6-7-12-18(17)23(25)29/h3-7,9-12,15H,8,13-14H2,1-2H3/b19-15+
InChIKeyQBNQHARZLAUBOS-XDJHFCHBSA-N
MW390.44 g/mol
LogP2.96
Rot. Bonds8

About 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione

2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione (PubChem CID 11234686) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
PubChem CID11234686
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
SMILESCN(C)/C=C(\C(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-24(2)15-19(21(27)16-9-4-3-5-10-16)20(26)13-8-14-25-22(28)17-11-6-7-12-18(17)23(25)29/h3-7,9-12,15H,8,13-14H2,1-2H3/b19-15+
InChIKeyQBNQHARZLAUBOS-XDJHFCHBSA-N
XLogP2.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
CID 15833092
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
N,N-bis[3-(1,3-dioxoisoindol-2-yl)propyl]benzamide
CID 10577175
2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione
CID 70352218
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
N-(cyclopentylmethyl)-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 86868528
bis[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 134307088

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione (CID 11234686) is 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione is CN(C)/C=C(\C(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione?
The InChIKey is QBNQHARZLAUBOS-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-24(2)15-19(21(27)16-9-4-3-5-10-16)20(26)13-8-14-25-22(28)17-11-6-7-12-18(17)23(25)29/h3-7,9-12,15H,8,13-14H2,1-2H3/b19-15+.
What are the key properties of 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione?
2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione has a molecular weight of 390.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione is sourced from PubChem (CID 11234686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).