1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one

C16H23BO4 — CID 132558417

IUPAC1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
SMILESCOc1ccc(C(=O)CCB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)11-10-14(18)12-6-8-13(19-5)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyOPZHFLIHTDUXEV-UHFFFAOYSA-N
MW290.17 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one

1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one (PubChem CID 132558417) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
PubChem CID132558417
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Name1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
SMILESCOc1ccc(C(=O)CCB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)11-10-14(18)12-6-8-13(19-5)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyOPZHFLIHTDUXEV-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 53.36
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

1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride
CID 11760996
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
1-(4-methoxyphenyl)hex-4-yn-1-one
CID 104803009
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
2,5-bis[3-(4-methoxyphenyl)-3-oxopropyl]cyclopentan-1-one
CID 24807933

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one (CID 132558417) is 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one is COc1ccc(C(=O)CCB2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The InChIKey is OPZHFLIHTDUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)11-10-14(18)12-6-8-13(19-5)9-7-12/h6-9H,10-11H2,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one has a molecular weight of 290.17 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one is sourced from PubChem (CID 132558417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).