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

C27H21NO5 — CID 58034304

IUPAC2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC1(O)CC(c2ccc(C(=O)C(=O)c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C27H21NO5/c1-26(33)15-27(16-26,28-24(31)20-9-5-6-10-21(20)25(28)32)19-13-11-18(12-14-19)23(30)22(29)17-7-3-2-4-8-17/h2-14,33H,15-16H2,1H3
InChIKeyYONMSEHRYSSEEJ-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.79
Rot. Bonds5

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

2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034304) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione
PubChem CID58034304
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC1(O)CC(c2ccc(C(=O)C(=O)c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C27H21NO5/c1-26(33)15-27(16-26,28-24(31)20-9-5-6-10-21(20)25(28)32)19-13-11-18(12-14-19)23(30)22(29)17-7-3-2-4-8-17/h2-14,33H,15-16H2,1H3
InChIKeyYONMSEHRYSSEEJ-UHFFFAOYSA-N
XLogP3.79
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034304) is 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione is CC1(O)CC(c2ccc(C(=O)C(=O)c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is YONMSEHRYSSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-26(33)15-27(16-26,28-24(31)20-9-5-6-10-21(20)25(28)32)19-13-11-18(12-14-19)23(30)22(29)17-7-3-2-4-8-17/h2-14,33H,15-16H2,1H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione?
2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 439.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-1-[4-(2-oxo-2-phenylacetyl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).