2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H29BO3 — CID 155789539

IUPAC2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(/C=C/C2CC2(C)C)c1
InChIInChI=1S/C20H29BO3/c1-18(2)13-15(18)9-8-14-12-16(22-7)10-11-17(14)21-23-19(3,4)20(5,6)24-21/h8-12,15H,13H2,1-7H3/b9-8+
InChIKeyLFZCHMAJEFXVNC-CMDGGOBGSA-N
MW328.26 g/mol
LogP4.05
Rot. Bonds4

About 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155789539) has the molecular formula C20H29BO3 and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155789539
Molecular FormulaC20H29BO3
Molecular Weight328.26 g/mol
Exact Mass328.22
IUPAC Name2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(/C=C/C2CC2(C)C)c1
InChIInChI=1S/C20H29BO3/c1-18(2)13-15(18)9-8-14-12-16(22-7)10-11-17(14)21-23-19(3,4)20(5,6)24-21/h8-12,15H,13H2,1-7H3/b9-8+
InChIKeyLFZCHMAJEFXVNC-CMDGGOBGSA-N
XLogP4.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
CID 102102929
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
2-(5-methoxy-1-benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156729938
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
2-(6-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131032243
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155789539) is 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(B2OC(C)(C)C(C)(C)O2)c(/C=C/C2CC2(C)C)c1.
What is the InChIKey of 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LFZCHMAJEFXVNC-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H29BO3/c1-18(2)13-15(18)9-8-14-12-16(22-7)10-11-17(14)21-23-19(3,4)20(5,6)24-21/h8-12,15H,13H2,1-7H3/b9-8+.
What are the key properties of 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 328.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(2,2-dimethylcyclopropyl)ethenyl]-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155789539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).