2-(1,1-diphenoxybutyl)phenol

C22H22O3 — CID 66866351

IUPAC2-(1,1-diphenoxybutyl)phenol
SMILESCCCC(Oc1ccccc1)(Oc1ccccc1)c1ccccc1O
InChIInChI=1S/C22H22O3/c1-2-17-22(20-15-9-10-16-21(20)23,24-18-11-5-3-6-12-18)25-19-13-7-4-8-14-19/h3-16,23H,2,17H2,1H3
InChIKeyZVMLIYBDWVGTAV-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.50
Rot. Bonds7

About 2-(1,1-diphenoxybutyl)phenol

2-(1,1-diphenoxybutyl)phenol (PubChem CID 66866351) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1,1-diphenoxybutyl)phenol.

Molecular Properties

Compound Name2-(1,1-diphenoxybutyl)phenol
PubChem CID66866351
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name2-(1,1-diphenoxybutyl)phenol
SMILESCCCC(Oc1ccccc1)(Oc1ccccc1)c1ccccc1O
InChIInChI=1S/C22H22O3/c1-2-17-22(20-15-9-10-16-21(20)23,24-18-11-5-3-6-12-18)25-19-13-7-4-8-14-19/h3-16,23H,2,17H2,1H3
InChIKeyZVMLIYBDWVGTAV-UHFFFAOYSA-N
XLogP5.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-diphenoxynonyl)phenol
CID 66866946
2-(1,1-diphenoxyethyl)phenol
CID 66866287
2-fluoro-2-phenoxypentanoic acid
CID 70113612
3-phenoxyhex-1-en-3-ol
CID 69380942
2-(6-ethylundecan-6-yl)phenol
CID 87183650
2-[4-(2-propylphenoxy)heptan-4-yl]phenol
CID 67178327
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
tert-butyl(2-phenoxypentan-2-yl)diazene
CID 173463425
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
2-phenoxybutan-2-ylphosphane
CID 89070581

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diphenoxybutyl)phenol?
The IUPAC name of 2-(1,1-diphenoxybutyl)phenol (CID 66866351) is 2-(1,1-diphenoxybutyl)phenol.
What is the SMILES notation for 2-(1,1-diphenoxybutyl)phenol?
The canonical SMILES for 2-(1,1-diphenoxybutyl)phenol is CCCC(Oc1ccccc1)(Oc1ccccc1)c1ccccc1O.
What is the InChIKey of 2-(1,1-diphenoxybutyl)phenol?
The InChIKey is ZVMLIYBDWVGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-2-17-22(20-15-9-10-16-21(20)23,24-18-11-5-3-6-12-18)25-19-13-7-4-8-14-19/h3-16,23H,2,17H2,1H3.
What are the key properties of 2-(1,1-diphenoxybutyl)phenol?
2-(1,1-diphenoxybutyl)phenol has a molecular weight of 334.42 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphenoxybutyl)phenol is sourced from PubChem (CID 66866351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).