2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione

C27H21NO3 — CID 58034441

IUPAC2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC1(O)CC(c2ccc(C#Cc3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C27H21NO3/c1-26(31)17-27(18-26,28-24(29)22-9-5-6-10-23(22)25(28)30)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,31H,17-18H2,1H3
InChIKeyUYPTYRVITCQNAQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.12
Rot. Bonds2

About 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione

2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034441) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione
PubChem CID58034441
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC1(O)CC(c2ccc(C#Cc3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C27H21NO3/c1-26(31)17-27(18-26,28-24(29)22-9-5-6-10-23(22)25(28)30)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,31H,17-18H2,1H3
InChIKeyUYPTYRVITCQNAQ-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034441) is 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione is CC1(O)CC(c2ccc(C#Cc3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is UYPTYRVITCQNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-26(31)17-27(18-26,28-24(29)22-9-5-6-10-23(22)25(28)30)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,31H,17-18H2,1H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione?
2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).