3,4-bis(4-phenylbutoxy)phenol

C26H30O3 — CID 146326357

IUPAC3,4-bis(4-phenylbutoxy)phenol
SMILESOc1ccc(OCCCCc2ccccc2)c(OCCCCc2ccccc2)c1
InChIInChI=1S/C26H30O3/c27-24-17-18-25(28-19-9-7-15-22-11-3-1-4-12-22)26(21-24)29-20-10-8-16-23-13-5-2-6-14-23/h1-6,11-14,17-18,21,27H,7-10,15-16,19-20H2
InChIKeyCXKHRVGLWJVVNX-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.20
Rot. Bonds12

About 3,4-bis(4-phenylbutoxy)phenol

3,4-bis(4-phenylbutoxy)phenol (PubChem CID 146326357) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3,4-bis(4-phenylbutoxy)phenol.

Molecular Properties

Compound Name3,4-bis(4-phenylbutoxy)phenol
PubChem CID146326357
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name3,4-bis(4-phenylbutoxy)phenol
SMILESOc1ccc(OCCCCc2ccccc2)c(OCCCCc2ccccc2)c1
InChIInChI=1S/C26H30O3/c27-24-17-18-25(28-19-9-7-15-22-11-3-1-4-12-22)26(21-24)29-20-10-8-16-23-13-5-2-6-14-23/h1-6,11-14,17-18,21,27H,7-10,15-16,19-20H2
InChIKeyCXKHRVGLWJVVNX-UHFFFAOYSA-N
XLogP6.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
3-(6-phenylhexoxy)phenol
CID 54079626
[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
CID 114333931
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
CID 104893887
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
5-(12-phenyldodecyl)benzene-1,3-diol
CID 44575635
4-phenylbutylbenzene
CID 141301927
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-phenylbutoxy)phenol?
The IUPAC name of 3,4-bis(4-phenylbutoxy)phenol (CID 146326357) is 3,4-bis(4-phenylbutoxy)phenol.
What is the SMILES notation for 3,4-bis(4-phenylbutoxy)phenol?
The canonical SMILES for 3,4-bis(4-phenylbutoxy)phenol is Oc1ccc(OCCCCc2ccccc2)c(OCCCCc2ccccc2)c1.
What is the InChIKey of 3,4-bis(4-phenylbutoxy)phenol?
The InChIKey is CXKHRVGLWJVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c27-24-17-18-25(28-19-9-7-15-22-11-3-1-4-12-22)26(21-24)29-20-10-8-16-23-13-5-2-6-14-23/h1-6,11-14,17-18,21,27H,7-10,15-16,19-20H2.
What are the key properties of 3,4-bis(4-phenylbutoxy)phenol?
3,4-bis(4-phenylbutoxy)phenol has a molecular weight of 390.52 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-phenylbutoxy)phenol is sourced from PubChem (CID 146326357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).