2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione

C27H30BNO5 — CID 58034403

IUPAC2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC1(C)OB(c2ccc(C3(N4C(=O)c5ccccc5C4=O)CC(O)(C4CC4)C3)cc2)OC1(C)C
InChIInChI=1S/C27H30BNO5/c1-24(2)25(3,4)34-28(33-24)19-13-11-17(12-14-19)26(15-27(32,16-26)18-9-10-18)29-22(30)20-7-5-6-8-21(20)23(29)31/h5-8,11-14,18,32H,9-10,15-16H2,1-4H3
InChIKeyXRVZJRLTVZNRLS-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.41
Rot. Bonds4

About 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione

2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034403) has the molecular formula C27H30BNO5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
PubChem CID58034403
Molecular FormulaC27H30BNO5
Molecular Weight459.35 g/mol
Exact Mass459.22
IUPAC Name2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC1(C)OB(c2ccc(C3(N4C(=O)c5ccccc5C4=O)CC(O)(C4CC4)C3)cc2)OC1(C)C
InChIInChI=1S/C27H30BNO5/c1-24(2)25(3,4)34-28(33-24)19-13-11-17(12-14-19)26(15-27(32,16-26)18-9-10-18)29-22(30)20-7-5-6-8-21(20)23(29)31/h5-8,11-14,18,32H,9-10,15-16H2,1-4H3
InChIKeyXRVZJRLTVZNRLS-UHFFFAOYSA-N
XLogP3.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034403) is 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione is CC1(C)OB(c2ccc(C3(N4C(=O)c5ccccc5C4=O)CC(O)(C4CC4)C3)cc2)OC1(C)C.
What is the InChIKey of 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is XRVZJRLTVZNRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BNO5/c1-24(2)25(3,4)34-28(33-24)19-13-11-17(12-14-19)26(15-27(32,16-26)18-9-10-18)29-22(30)20-7-5-6-8-21(20)23(29)31/h5-8,11-14,18,32H,9-10,15-16H2,1-4H3.
What are the key properties of 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 459.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).