2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone

C17H22BNO4 — CID 67952215

IUPAC2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
SMILESC=C1OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H22BNO4/c1-13-17(2,3)23-18(22-13)15-6-4-14(5-7-15)12-16(20)19-8-10-21-11-9-19/h4-7H,1,8-12H2,2-3H3
InChIKeyMYYOADCXWRHZAD-UHFFFAOYSA-N
MW315.18 g/mol
LogP1.12
Rot. Bonds3

About 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone

2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone (PubChem CID 67952215) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
PubChem CID67952215
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Name2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
SMILESC=C1OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H22BNO4/c1-13-17(2,3)23-18(22-13)15-6-4-14(5-7-15)12-16(20)19-8-10-21-11-9-19/h4-7H,1,8-12H2,2-3H3
InChIKeyMYYOADCXWRHZAD-UHFFFAOYSA-N
XLogP1.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
CID 86698592
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-(4-cyclohexylphenyl)-1-morpholin-4-ylethanone
CID 110767551
2-(4-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 110365721
2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]butanamide
CID 46455504
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
1-morpholin-4-yl-2-(4-phenoxyphenyl)ethanone
CID 110768044
2-(4-amino-3-hydroxyphenyl)-1-morpholin-4-ylethanone
CID 69370465
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471046
1-[[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120549290
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone (CID 67952215) is 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone is C=C1OB(c2ccc(CC(=O)N3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
The InChIKey is MYYOADCXWRHZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-13-17(2,3)23-18(22-13)15-6-4-14(5-7-15)12-16(20)19-8-10-21-11-9-19/h4-7H,1,8-12H2,2-3H3.
What are the key properties of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone has a molecular weight of 315.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 67952215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).