2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol

C28H34O4 — CID 139685238

IUPAC2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol
SMILESCCC(CC)C(c1ccccc1)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H34O4/c1-3-22(4-2)28(23-8-6-5-7-9-23,24-10-14-26(15-11-24)31-20-18-29)25-12-16-27(17-13-25)32-21-19-30/h5-17,22,29-30H,3-4,18-21H2,1-2H3
InChIKeyMVKQNTYUSMNSAD-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.20
Rot. Bonds12

About 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol

2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol (PubChem CID 139685238) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol
PubChem CID139685238
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol
SMILESCCC(CC)C(c1ccccc1)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H34O4/c1-3-22(4-2)28(23-8-6-5-7-9-23,24-10-14-26(15-11-24)31-20-18-29)25-12-16-27(17-13-25)32-21-19-30/h5-17,22,29-30H,3-4,18-21H2,1-2H3
InChIKeyMVKQNTYUSMNSAD-UHFFFAOYSA-N
XLogP5.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
2-[2-[2-[2-[4-[2-[2-[2-[2-(4-tritylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 10819033
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
3-hydroxy-2-methyl-3-phenyl-3-(4-propoxyphenyl)propanenitrile
CID 154155792
CID 162335780
CID 162335780
2-[4-[5-[4-(2-hydroxyethoxy)phenyl]-5-methylheptan-3-yl]phenoxy]ethanol
CID 118680088
2-phenoxyethanol;tetradecan-1-ol
CID 118450850
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol
CID 14533806
2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
CID 46781370
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
benzene;ethane;heptane;methane;2-phenoxyethanol;propane
CID 158024882
2-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 15607829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol (CID 139685238) is 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol is CCC(CC)C(c1ccccc1)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol?
The InChIKey is MVKQNTYUSMNSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-3-22(4-2)28(23-8-6-5-7-9-23,24-10-14-26(15-11-24)31-20-18-29)25-12-16-27(17-13-25)32-21-19-30/h5-17,22,29-30H,3-4,18-21H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol?
2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol has a molecular weight of 434.58 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-1-[4-(2-hydroxyethoxy)phenyl]-1-phenylbutyl]phenoxy]ethanol is sourced from PubChem (CID 139685238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).