[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid

C23H33BO4 — CID 68783133

IUPAC[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
SMILESCCCCCc1ccc(OCCCCCCOc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C23H33BO4/c1-2-3-6-9-20-10-14-22(15-11-20)27-18-7-4-5-8-19-28-23-16-12-21(13-17-23)24(25)26/h10-17,25-26H,2-9,18-19H2,1H3
InChIKeyDZRXTCRVLSUQCU-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.12
Rot. Bonds14

About [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid

[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid (PubChem CID 68783133) has the molecular formula C23H33BO4 and a molecular weight of 384.33 g/mol. Its IUPAC name is [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
PubChem CID68783133
Molecular FormulaC23H33BO4
Molecular Weight384.33 g/mol
Exact Mass384.25
IUPAC Name[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
SMILESCCCCCc1ccc(OCCCCCCOc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C23H33BO4/c1-2-3-6-9-20-10-14-22(15-11-20)27-18-7-4-5-8-19-28-23-16-12-21(13-17-23)24(25)26/h10-17,25-26H,2-9,18-19H2,1H3
InChIKeyDZRXTCRVLSUQCU-UHFFFAOYSA-N
XLogP4.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
1-hexoxy-4-pentylbenzene
CID 54277450
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
1-nonoxy-4-propylbenzene
CID 118632119
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid?
The IUPAC name of [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid (CID 68783133) is [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid?
The canonical SMILES for [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid is CCCCCc1ccc(OCCCCCCOc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid?
The InChIKey is DZRXTCRVLSUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BO4/c1-2-3-6-9-20-10-14-22(15-11-20)27-18-7-4-5-8-19-28-23-16-12-21(13-17-23)24(25)26/h10-17,25-26H,2-9,18-19H2,1H3.
What are the key properties of [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid?
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid has a molecular weight of 384.33 g/mol, XLogP of 4.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid is sourced from PubChem (CID 68783133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).