4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol

C28H34O3 — CID 160796126

IUPAC4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
SMILESOCCCCc1ccc(OCCCc2ccccc2)c(OCCCc2ccccc2)c1
InChIInChI=1S/C28H34O3/c29-20-8-7-15-26-18-19-27(30-21-9-16-24-11-3-1-4-12-24)28(23-26)31-22-10-17-25-13-5-2-6-14-25/h1-6,11-14,18-19,23,29H,7-10,15-17,20-22H2
InChIKeyUPUMVJHWRICKFW-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.02
Rot. Bonds14

About 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol

4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol (PubChem CID 160796126) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
PubChem CID160796126
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Name4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
SMILESOCCCCc1ccc(OCCCc2ccccc2)c(OCCCc2ccccc2)c1
InChIInChI=1S/C28H34O3/c29-20-8-7-15-26-18-19-27(30-21-9-16-24-11-3-1-4-12-24)28(23-26)31-22-10-17-25-13-5-2-6-14-25/h1-6,11-14,18-19,23,29H,7-10,15-17,20-22H2
InChIKeyUPUMVJHWRICKFW-UHFFFAOYSA-N
XLogP6.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.02
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

3,4-bis(4-phenylbutoxy)phenol
CID 146326357
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
CID 114333931
2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
CID 71609182
[3-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one
CID 157495437
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
4-(4-phenylphenyl)butan-1-ol
CID 11970468
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol?
The IUPAC name of 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol (CID 160796126) is 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol.
What is the SMILES notation for 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol?
The canonical SMILES for 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol is OCCCCc1ccc(OCCCc2ccccc2)c(OCCCc2ccccc2)c1.
What is the InChIKey of 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol?
The InChIKey is UPUMVJHWRICKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3/c29-20-8-7-15-26-18-19-27(30-21-9-16-24-11-3-1-4-12-24)28(23-26)31-22-10-17-25-13-5-2-6-14-25/h1-6,11-14,18-19,23,29H,7-10,15-17,20-22H2.
What are the key properties of 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol?
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol has a molecular weight of 418.58 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol is sourced from PubChem (CID 160796126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).