[3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid

C34H47BO4 — CID 68644575

IUPAC[3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid
SMILESCCC(CC)CCCOc1ccccc1-c1cc(B(O)O)cc(-c2ccccc2OCCCC(CC)CC)c1
InChIInChI=1S/C34H47BO4/c1-5-26(6-2)15-13-21-38-33-19-11-9-17-31(33)28-23-29(25-30(24-28)35(36)37)32-18-10-12-20-34(32)39-22-14-16-27(7-3)8-4/h9-12,17-20,23-27,36-37H,5-8,13-16,21-22H2,1-4H3
InChIKeyTXTKQGKNAZRYCK-UHFFFAOYSA-N
MW530.56 g/mol
LogP7.89
Rot. Bonds17

About [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid

[3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid (PubChem CID 68644575) has the molecular formula C34H47BO4 and a molecular weight of 530.56 g/mol. Its IUPAC name is [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid
PubChem CID68644575
Molecular FormulaC34H47BO4
Molecular Weight530.56 g/mol
Exact Mass530.36
IUPAC Name[3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid
SMILESCCC(CC)CCCOc1ccccc1-c1cc(B(O)O)cc(-c2ccccc2OCCCC(CC)CC)c1
InChIInChI=1S/C34H47BO4/c1-5-26(6-2)15-13-21-38-33-19-11-9-17-31(33)28-23-29(25-30(24-28)35(36)37)32-18-10-12-20-34(32)39-22-14-16-27(7-3)8-4/h9-12,17-20,23-27,36-37H,5-8,13-16,21-22H2,1-4H3
InChIKeyTXTKQGKNAZRYCK-UHFFFAOYSA-N
XLogP7.89
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 57.89
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

1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene
CID 151976175
1-bromo-2-(4-ethylhexoxy)benzene
CID 141091967
(4-phenyl-3-propoxyphenyl)boronic acid
CID 91576378
6-[2-[5-[5-[2-(4-hydroxyhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexan-3-ol
CID 167993413
1-octadecoxy-2-phenylbenzene
CID 70983974
diethyl-[3-(2-phenylphenoxy)propyl]azanium
CID 2296595
[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
CID 63549557
2-(4-ethylhexoxy)thiophene
CID 175479454
1-phenyl-2-(2-propan-2-yloxyethoxy)benzene
CID 71073529
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid?
The IUPAC name of [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid (CID 68644575) is [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid.
What is the SMILES notation for [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid?
The canonical SMILES for [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid is CCC(CC)CCCOc1ccccc1-c1cc(B(O)O)cc(-c2ccccc2OCCCC(CC)CC)c1.
What is the InChIKey of [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid?
The InChIKey is TXTKQGKNAZRYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47BO4/c1-5-26(6-2)15-13-21-38-33-19-11-9-17-31(33)28-23-29(25-30(24-28)35(36)37)32-18-10-12-20-34(32)39-22-14-16-27(7-3)8-4/h9-12,17-20,23-27,36-37H,5-8,13-16,21-22H2,1-4H3.
What are the key properties of [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid?
[3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid has a molecular weight of 530.56 g/mol, XLogP of 7.89, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-(4-ethylhexoxy)phenyl]phenyl]boronic acid is sourced from PubChem (CID 68644575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).