2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione

C20H16BrNO3 — CID 58034350

IUPAC2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESC=CC1(O)CC(c2ccc(Br)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H16BrNO3/c1-2-19(25)11-20(12-19,13-7-9-14(21)10-8-13)22-17(23)15-5-3-4-6-16(15)18(22)24/h2-10,25H,1,11-12H2
InChIKeyDUFUJTQYRCOZEE-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.65
Rot. Bonds3

About 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58034350) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione
PubChem CID58034350
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESC=CC1(O)CC(c2ccc(Br)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H16BrNO3/c1-2-19(25)11-20(12-19,13-7-9-14(21)10-8-13)22-17(23)15-5-3-4-6-16(15)18(22)24/h2-10,25H,1,11-12H2
InChIKeyDUFUJTQYRCOZEE-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione (CID 58034350) is 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione is C=CC1(O)CC(c2ccc(Br)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The InChIKey is DUFUJTQYRCOZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3/c1-2-19(25)11-20(12-19,13-7-9-14(21)10-8-13)22-17(23)15-5-3-4-6-16(15)18(22)24/h2-10,25H,1,11-12H2.
What are the key properties of 2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-3-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 398.26 g/mol, XLogP of 3.65, 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-ethenyl-3-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).