[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid

C17H21BO3 — CID 46739069

IUPAC[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid
SMILESCCC(CC)Oc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H21BO3/c1-3-16(4-2)21-17-11-7-14(8-12-17)13-5-9-15(10-6-13)18(19)20/h5-12,16,19-20H,3-4H2,1-2H3
InChIKeyBXIFXXIJBZDWRA-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.60
Rot. Bonds6

About [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid

[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid (PubChem CID 46739069) has the molecular formula C17H21BO3 and a molecular weight of 284.16 g/mol. Its IUPAC name is [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid
PubChem CID46739069
Molecular FormulaC17H21BO3
Molecular Weight284.16 g/mol
Exact Mass284.16
IUPAC Name[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid
SMILESCCC(CC)Oc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H21BO3/c1-3-16(4-2)21-17-11-7-14(8-12-17)13-5-9-15(10-6-13)18(19)20/h5-12,16,19-20H,3-4H2,1-2H3
InChIKeyBXIFXXIJBZDWRA-UHFFFAOYSA-N
XLogP2.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.60
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-pentan-3-yloxyphenyl)boronic acid
CID 58007662
O-(4-pentan-3-yloxyphenyl)hydroxylamine
CID 163751792
(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid
CID 114674666
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
1-butoxy-4-pentan-3-yloxybenzene
CID 90865394
1-(chloromethyl)-4-pentan-3-yloxybenzene
CID 54051515
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
CID 103489571
[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid
CID 175171788
[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
CID 70971873
1-(2-bromoethoxy)-4-pentan-3-yloxybenzene
CID 15239123

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid?
The IUPAC name of [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid (CID 46739069) is [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid.
What is the SMILES notation for [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid?
The canonical SMILES for [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid is CCC(CC)Oc1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid?
The InChIKey is BXIFXXIJBZDWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO3/c1-3-16(4-2)21-17-11-7-14(8-12-17)13-5-9-15(10-6-13)18(19)20/h5-12,16,19-20H,3-4H2,1-2H3.
What are the key properties of [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid?
[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid has a molecular weight of 284.16 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid is sourced from PubChem (CID 46739069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).