1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C18H26BNO4 — CID 59392660

IUPAC1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-7-5-14(6-8-15)13-16(21)20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3
InChIKeyWPWLZNJSVHKWON-UHFFFAOYSA-N
MW331.22 g/mol
LogP1.39
Rot. Bonds3

About 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 59392660) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID59392660
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Name1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-7-5-14(6-8-15)13-16(21)20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3
InChIKeyWPWLZNJSVHKWON-UHFFFAOYSA-N
XLogP1.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 59392660) is 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CC1(C)OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is WPWLZNJSVHKWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-7-5-14(6-8-15)13-16(21)20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3.
What are the key properties of 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 331.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 59392660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).