1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol

C22H29BO4 — CID 161334961

IUPAC1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)(O)c1cccc(C)c1
InChIInChI=1S/C22H29BO4/c1-15-9-8-10-16(13-15)22(6,24)18-12-11-17(14-19(18)25-7)23-26-20(2,3)21(4,5)27-23/h8-14,24H,1-7H3
InChIKeyVLXIGUQYNQLKGQ-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.56
Rot. Bonds4

About 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol

1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol (PubChem CID 161334961) has the molecular formula C22H29BO4 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol
PubChem CID161334961
Molecular FormulaC22H29BO4
Molecular Weight368.28 g/mol
Exact Mass368.22
IUPAC Name1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)(O)c1cccc(C)c1
InChIInChI=1S/C22H29BO4/c1-15-9-8-10-16(13-15)22(6,24)18-12-11-17(14-19(18)25-7)23-26-20(2,3)21(4,5)27-23/h8-14,24H,1-7H3
InChIKeyVLXIGUQYNQLKGQ-UHFFFAOYSA-N
XLogP3.56
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-1-(3-methylphenyl)ethanol
CID 82806005
1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 149430474
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
1-(2-methoxy-4,6-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 106679488
1-(2,3-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 62548527
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023583
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140869020
1-(2-methoxy-5-methylphenyl)-1-(3-methoxyphenyl)ethanol
CID 62795740
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol?
The IUPAC name of 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol (CID 161334961) is 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol?
The canonical SMILES for 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)(O)c1cccc(C)c1.
What is the InChIKey of 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol?
The InChIKey is VLXIGUQYNQLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO4/c1-15-9-8-10-16(13-15)22(6,24)18-12-11-17(14-19(18)25-7)23-26-20(2,3)21(4,5)27-23/h8-14,24H,1-7H3.
What are the key properties of 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol?
1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol has a molecular weight of 368.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 161334961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).