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

C17H27BO4 — CID 145208991

IUPAC2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOc1cc(C(C)B2OC(C)(C)C(C)(C)O2)ccc1OC
InChIInChI=1S/C17H27BO4/c1-8-20-15-11-13(9-10-14(15)19-7)12(2)18-21-16(3,4)17(5,6)22-18/h9-12H,8H2,1-7H3
InChIKeyFDJZGHVQVIOZSL-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.83
Rot. Bonds5

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

2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 145208991) has the molecular formula C17H27BO4 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID145208991
Molecular FormulaC17H27BO4
Molecular Weight306.21 g/mol
Exact Mass306.20
IUPAC Name2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOc1cc(C(C)B2OC(C)(C)C(C)(C)O2)ccc1OC
InChIInChI=1S/C17H27BO4/c1-8-20-15-11-13(9-10-14(15)19-7)12(2)18-21-16(3,4)17(5,6)22-18/h9-12H,8H2,1-7H3
InChIKeyFDJZGHVQVIOZSL-UHFFFAOYSA-N
XLogP3.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.83
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

2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-(3-ethoxy-4-methoxyphenyl)butanenitrile
CID 135293000
1-(3-ethoxy-4-methoxyphenyl)propane-1,2,3-triol
CID 170819078
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 145208991) is 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOc1cc(C(C)B2OC(C)(C)C(C)(C)O2)ccc1OC.
What is the InChIKey of 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FDJZGHVQVIOZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO4/c1-8-20-15-11-13(9-10-14(15)19-7)12(2)18-21-16(3,4)17(5,6)22-18/h9-12H,8H2,1-7H3.
What are the key properties of 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-methoxyphenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 145208991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).