2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione

C21H18BrNO3 — CID 58034326

IUPAC2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione
SMILESC=C(C)C1(O)CC(c2ccc(Br)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C21H18BrNO3/c1-13(2)21(26)11-20(12-21,14-7-9-15(22)10-8-14)23-18(24)16-5-3-4-6-17(16)19(23)25/h3-10,26H,1,11-12H2,2H3
InChIKeyFQGKENWVDGHCSU-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.04
Rot. Bonds3

About 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034326) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione
PubChem CID58034326
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione
SMILESC=C(C)C1(O)CC(c2ccc(Br)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C21H18BrNO3/c1-13(2)21(26)11-20(12-21,14-7-9-15(22)10-8-14)23-18(24)16-5-3-4-6-17(16)19(23)25/h3-10,26H,1,11-12H2,2H3
InChIKeyFQGKENWVDGHCSU-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]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

3-(4-bromophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3496742
3-(4-Bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 50877552
3-(4-Bromophenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 145957279
methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
CID 150058150
2-[1-(4-Bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione
CID 58229846
2-[1-(4-Bromophenyl)-3-fluoro-3-methylcyclobutyl]isoindole-1,3-dione
CID 58229856
2-[3-[4-(4-Bromophenyl)phenyl]-3-hydroxybutyl]isoindole-1,3-dione
CID 20302936
2-[4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione
CID 20746307
2-[trans-1-(4-Bromophenyl)-3-cyclopropyl-3-hydroxycyclobutyl]-1H-isoindole-1,3(2H)-dione
CID 58034301
2-[3-Hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione
CID 58034304
2-[1-(4-Bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione
CID 58034350
2-[3-Ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
CID 58034392

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione (CID 58034326) is 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione is C=C(C)C1(O)CC(c2ccc(Br)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione?
The InChIKey is FQGKENWVDGHCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-13(2)21(26)11-20(12-21,14-7-9-15(22)10-8-14)23-18(24)16-5-3-4-6-17(16)19(23)25/h3-10,26H,1,11-12H2,2H3.
What are the key properties of 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione has a molecular weight of 412.28 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-hydroxy-3-prop-1-en-2-ylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).