[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid

C17H21BO3 — CID 63549727

IUPAC[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C17H21BO3/c1-12(2)15-6-4-14(5-7-15)11-21-17-9-8-16(18(19)20)10-13(17)3/h4-10,12,19-20H,11H2,1-3H3
InChIKeySOWJDOUNVINQRU-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.38
Rot. Bonds5

About [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid

[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid (PubChem CID 63549727) has the molecular formula C17H21BO3 and a molecular weight of 284.16 g/mol. Its IUPAC name is [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
PubChem CID63549727
Molecular FormulaC17H21BO3
Molecular Weight284.16 g/mol
Exact Mass284.16
IUPAC Name[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C17H21BO3/c1-12(2)15-6-4-14(5-7-15)11-21-17-9-8-16(18(19)20)10-13(17)3/h4-10,12,19-20H,11H2,1-3H3
InChIKeySOWJDOUNVINQRU-UHFFFAOYSA-N
XLogP2.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methyl-4-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 169301996
[2-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 43327841
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
(2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
CID 163353622
(3-methyl-4-propan-2-yloxyphenyl)boronic acid
CID 23005368
1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]ethanol
CID 82090144
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123913213
5-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 63529851
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406
[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
CID 79260598
2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
CID 105344783
2-[(4-ethylphenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005543

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid?
The IUPAC name of [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid (CID 63549727) is [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid is Cc1cc(B(O)O)ccc1OCc1ccc(C(C)C)cc1.
What is the InChIKey of [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid?
The InChIKey is SOWJDOUNVINQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO3/c1-12(2)15-6-4-14(5-7-15)11-21-17-9-8-16(18(19)20)10-13(17)3/h4-10,12,19-20H,11H2,1-3H3.
What are the key properties of [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid?
[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid has a molecular weight of 284.16 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 63549727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).