2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione

C21H19NO3 — CID 15833092

IUPAC2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
SMILESCC(=O)/C=C(/CCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(23)14-17(16-8-3-2-4-9-16)10-7-13-22-20(24)18-11-5-6-12-19(18)21(22)25/h2-6,8-9,11-12,14H,7,10,13H2,1H3/b17-14-
InChIKeyYXWNQJPWGHSRSA-VKAVYKQESA-N
MW333.39 g/mol
LogP3.74
Rot. Bonds6

About 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione

2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione (PubChem CID 15833092) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
PubChem CID15833092
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
SMILESCC(=O)/C=C(/CCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(23)14-17(16-8-3-2-4-9-16)10-7-13-22-20(24)18-11-5-6-12-19(18)21(22)25/h2-6,8-9,11-12,14H,7,10,13H2,1H3/b17-14-
InChIKeyYXWNQJPWGHSRSA-VKAVYKQESA-N
XLogP3.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione with MolForge

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Related Compounds

N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
CID 11234686
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
N-(5-acetyl-2-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110604119
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
N,N-bis[3-(1,3-dioxoisoindol-2-yl)propyl]benzamide
CID 10577175
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione (CID 15833092) is 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione is CC(=O)/C=C(/CCCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione?
The InChIKey is YXWNQJPWGHSRSA-VKAVYKQESA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(23)14-17(16-8-3-2-4-9-16)10-7-13-22-20(24)18-11-5-6-12-19(18)21(22)25/h2-6,8-9,11-12,14H,7,10,13H2,1H3/b17-14-.
What are the key properties of 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione?
2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione has a molecular weight of 333.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione is sourced from PubChem (CID 15833092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).