4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol

C27H32O3 — CID 139680451

IUPAC4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
SMILESCCCCCCCCOc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H32O3/c1-2-3-4-5-6-7-20-30-26-18-12-23(13-19-26)27(21-8-14-24(28)15-9-21)22-10-16-25(29)17-11-22/h8-19,27-29H,2-7,20H2,1H3
InChIKeyFQPIPKVXUITZSL-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.02
Rot. Bonds11

About 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol

4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol (PubChem CID 139680451) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
PubChem CID139680451
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
SMILESCCCCCCCCOc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H32O3/c1-2-3-4-5-6-7-20-30-26-18-12-23(13-19-26)27(21-8-14-24(28)15-9-21)22-10-16-25(29)17-11-22/h8-19,27-29H,2-7,20H2,1H3
InChIKeyFQPIPKVXUITZSL-UHFFFAOYSA-N
XLogP7.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-octadecoxyphenol
CID 22179059
4-[2-(4-hexoxyphenyl)propyl]phenol
CID 174617402
bis(4-octoxyphenyl)methanol
CID 139262063
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
4-(4-tetradecoxyphenyl)tellanylphenol
CID 10255753
4-(4-tetradecoxyanilino)phenol
CID 174780996
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol?
The IUPAC name of 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol (CID 139680451) is 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol?
The canonical SMILES for 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol is CCCCCCCCOc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol?
The InChIKey is FQPIPKVXUITZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-2-3-4-5-6-7-20-30-26-18-12-23(13-19-26)27(21-8-14-24(28)15-9-21)22-10-16-25(29)17-11-22/h8-19,27-29H,2-7,20H2,1H3.
What are the key properties of 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol?
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol has a molecular weight of 404.55 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol is sourced from PubChem (CID 139680451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).