2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane

C14H21BO3 — CID 143462865

IUPAC2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane
SMILESCOc1cc(OC)cc(B2OC(C)(C)C2(C)C)c1
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(13)10-7-11(16-5)9-12(8-10)17-6/h7-9H,1-6H3
InChIKeyPQSLDNXSSUULMZ-UHFFFAOYSA-N
MW248.13 g/mol
LogP2.49
Rot. Bonds3

About 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane

2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane (PubChem CID 143462865) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane
PubChem CID143462865
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane
SMILESCOc1cc(OC)cc(B2OC(C)(C)C2(C)C)c1
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(13)10-7-11(16-5)9-12(8-10)17-6/h7-9H,1-6H3
InChIKeyPQSLDNXSSUULMZ-UHFFFAOYSA-N
XLogP2.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.49
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

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
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
phosphane;1,3,5-trimethoxybenzene
CID 175232895
CID 136702031
CID 136702031
2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
CID 159386589
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644599

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane (CID 143462865) is 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane is COc1cc(OC)cc(B2OC(C)(C)C2(C)C)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane?
The InChIKey is PQSLDNXSSUULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(13)10-7-11(16-5)9-12(8-10)17-6/h7-9H,1-6H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane?
2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane has a molecular weight of 248.13 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane is sourced from PubChem (CID 143462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).