4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol

C31H32O3 — CID 139680457

IUPAC4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
SMILESCCCCCCOc1ccc(C(c2ccccc2)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H32O3/c1-2-3-4-8-23-34-30-21-15-27(16-22-30)31(24-9-6-5-7-10-24,25-11-17-28(32)18-12-25)26-13-19-29(33)20-14-26/h5-7,9-22,32-33H,2-4,8,23H2,1H3
InChIKeyKWPVCMATCCVKQN-UHFFFAOYSA-N
MW452.59 g/mol
LogP7.44
Rot. Bonds10

About 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol

4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol (PubChem CID 139680457) has the molecular formula C31H32O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol.

Molecular Properties

Compound Name4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
PubChem CID139680457
Molecular FormulaC31H32O3
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
SMILESCCCCCCOc1ccc(C(c2ccccc2)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H32O3/c1-2-3-4-8-23-34-30-21-15-27(16-22-30)31(24-9-6-5-7-10-24,25-11-17-28(32)18-12-25)26-13-19-29(33)20-14-26/h5-7,9-22,32-33H,2-4,8,23H2,1H3
InChIKeyKWPVCMATCCVKQN-UHFFFAOYSA-N
XLogP7.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 57.44
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

1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
4-tert-butylphenol;pentoxybenzene
CID 161478542
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
4-[[4-[10-[4-[bis(4-tert-butylphenyl)-(4-hydroxyphenyl)methyl]phenoxy]decoxy]phenyl]-bis(4-tert-butylphenyl)methyl]phenol
CID 15189872
4-octadecoxyphenol
CID 22179059
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol
CID 139680448
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
1,4-dibutoxybenzene;phenol
CID 174756360
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
pentoxybenzene;undecane
CID 174778179
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol?
The IUPAC name of 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol (CID 139680457) is 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol.
What is the SMILES notation for 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol?
The canonical SMILES for 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol is CCCCCCOc1ccc(C(c2ccccc2)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol?
The InChIKey is KWPVCMATCCVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O3/c1-2-3-4-8-23-34-30-21-15-27(16-22-30)31(24-9-6-5-7-10-24,25-11-17-28(32)18-12-25)26-13-19-29(33)20-14-26/h5-7,9-22,32-33H,2-4,8,23H2,1H3.
What are the key properties of 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol?
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol has a molecular weight of 452.59 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol is sourced from PubChem (CID 139680457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).