[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid

C18H23BO3 — CID 175171788

IUPAC[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid
SMILESCCCCC(OC)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C18H23BO3/c1-3-4-5-18(22-2)16-8-6-14(7-9-16)15-10-12-17(13-11-15)19(20)21/h6-13,18,20-21H,3-5H2,1-2H3
InChIKeyCPJCMDKIEOZBTD-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.91
Rot. Bonds7

About [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid

[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid (PubChem CID 175171788) has the molecular formula C18H23BO3 and a molecular weight of 298.19 g/mol. Its IUPAC name is [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid
PubChem CID175171788
Molecular FormulaC18H23BO3
Molecular Weight298.19 g/mol
Exact Mass298.17
IUPAC Name[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid
SMILESCCCCC(OC)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C18H23BO3/c1-3-4-5-18(22-2)16-8-6-14(7-9-16)15-10-12-17(13-11-15)19(20)21/h6-13,18,20-21H,3-5H2,1-2H3
InChIKeyCPJCMDKIEOZBTD-UHFFFAOYSA-N
XLogP2.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.91
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-hexan-2-ylphenyl)boronic acid
CID 178076965
[2-(1-methoxypentyl)phenyl]boronic acid
CID 175171768
4-[(1S)-1-methoxypentyl]benzenesulfonyl chloride
CID 124528663
4-[(1R)-1-methoxypentyl]benzenesulfonyl chloride
CID 124528664
4-[(1R)-1-methoxybutyl]aniline
CID 124500573
1-(1-methoxyhex-5-enyl)-4-phenylbenzene
CID 163855883
[4-fluoro-5-(1-methoxypentyl)thiophen-3-yl]boronic acid
CID 175028933
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
(4-ethylphenyl)boronic acid;octane
CID 165134887
4-[(1R)-1-methoxybutyl]benzenesulfonyl chloride
CID 124528662
1-butyl-4-(1-methoxypropyl)benzene
CID 123986440
[4-(dibutylamino)phenyl]boronic acid
CID 130141719

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid (CID 175171788) is [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid is CCCCC(OC)c1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid?
The InChIKey is CPJCMDKIEOZBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO3/c1-3-4-5-18(22-2)16-8-6-14(7-9-16)15-10-12-17(13-11-15)19(20)21/h6-13,18,20-21H,3-5H2,1-2H3.
What are the key properties of [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid?
[4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid has a molecular weight of 298.19 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-methoxypentyl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 175171788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).