2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione

C27H18N2O3 — CID 25058236

IUPAC2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC#C/C=C1\c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H18N2O3/c30-25-22-15-8-9-16-23(22)26(31)28(25)18-10-2-5-17-24-20-13-6-7-14-21(20)27(32)29(24)19-11-3-1-4-12-19/h1,3-4,6-9,11-17H,10,18H2/b24-17+
InChIKeyOLXIANGHSRGXLV-JJIBRWJFSA-N
MW418.45 g/mol
LogP4.38
Rot. Bonds3

About 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione

2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione (PubChem CID 25058236) has the molecular formula C27H18N2O3 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione
PubChem CID25058236
Molecular FormulaC27H18N2O3
Molecular Weight418.45 g/mol
Exact Mass418.13
IUPAC Name2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC#C/C=C1\c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C27H18N2O3/c30-25-22-15-8-9-16-23(22)26(31)28(25)18-10-2-5-17-24-20-13-6-7-14-21(20)27(32)29(24)19-11-3-1-4-12-19/h1,3-4,6-9,11-17H,10,18H2/b24-17+
InChIKeyOLXIANGHSRGXLV-JJIBRWJFSA-N
XLogP4.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Phenylphthalimide
CID 68215
2-(2-Methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 94776
N-1-Naphthylphthalimide
CID 79252
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
SF-51
CID 1219451
2-[4-(dimethylamino)phenyl]-1H-isoindole-1,3(2H)-dione
CID 748674
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
CID 223985
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
ST50052723
CID 721301
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 11054136

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione (CID 25058236) is 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC#C/C=C1\c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione?
The InChIKey is OLXIANGHSRGXLV-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H18N2O3/c30-25-22-15-8-9-16-23(22)26(31)28(25)18-10-2-5-17-24-20-13-6-7-14-21(20)27(32)29(24)19-11-3-1-4-12-19/h1,3-4,6-9,11-17H,10,18H2/b24-17+.
What are the key properties of 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione?
2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 25058236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).