2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H23BO3 — CID 126961435

IUPAC2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(C2(B3OC(C)(C)C(C)(C)O3)CC2)cc1
InChIInChI=1S/C16H23BO3/c1-14(2)15(3,4)20-17(19-14)16(10-11-16)12-6-8-13(18-5)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyKWYOCSMACOTNAN-UHFFFAOYSA-N
MW274.17 g/mol
LogP3.36
Rot. Bonds3

About 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 126961435) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID126961435
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(C2(B3OC(C)(C)C(C)(C)O3)CC2)cc1
InChIInChI=1S/C16H23BO3/c1-14(2)15(3,4)20-17(19-14)16(10-11-16)12-6-8-13(18-5)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyKWYOCSMACOTNAN-UHFFFAOYSA-N
XLogP3.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 53.36
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 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 126961435) is 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(C2(B3OC(C)(C)C(C)(C)O3)CC2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KWYOCSMACOTNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3/c1-14(2)15(3,4)20-17(19-14)16(10-11-16)12-6-8-13(18-5)9-7-12/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 126961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).