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

C18H21BO3 — CID 11770905

IUPAC1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BO3/c1-12(20)14-11-10-13-8-6-7-9-15(13)16(14)19-21-17(2,3)18(4,5)22-19/h6-11H,1-5H3
InChIKeyVAUPRXKWSDMTMF-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.34
Rot. Bonds2

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

1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone (PubChem CID 11770905) has the molecular formula C18H21BO3 and a molecular weight of 296.18 g/mol. Its IUPAC name is 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone
PubChem CID11770905
Molecular FormulaC18H21BO3
Molecular Weight296.18 g/mol
Exact Mass296.16
IUPAC Name1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BO3/c1-12(20)14-11-10-13-8-6-7-9-15(13)16(14)19-21-17(2,3)18(4,5)22-19/h6-11H,1-5H3
InChIKeyVAUPRXKWSDMTMF-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone?
The IUPAC name of 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone (CID 11770905) is 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone is CC(=O)c1ccc2ccccc2c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone?
The InChIKey is VAUPRXKWSDMTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO3/c1-12(20)14-11-10-13-8-6-7-9-15(13)16(14)19-21-17(2,3)18(4,5)22-19/h6-11H,1-5H3.
What are the key properties of 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone?
1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone has a molecular weight of 296.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone is sourced from PubChem (CID 11770905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).