2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol

C28H34O2 — CID 163793056

IUPAC2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCO)cc3)c(CC)c2)cc1
InChIInChI=1S/C28H34O2/c1-3-5-6-7-8-22-9-11-24(12-10-22)26-15-18-28(23(4-2)21-26)25-13-16-27(17-14-25)30-20-19-29/h9-18,21,29H,3-8,19-20H2,1-2H3
InChIKeyMYMIRSJEWWFFBM-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.08
Rot. Bonds11

About 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol

2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol (PubChem CID 163793056) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
PubChem CID163793056
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCO)cc3)c(CC)c2)cc1
InChIInChI=1S/C28H34O2/c1-3-5-6-7-8-22-9-11-24(12-10-22)26-15-18-28(23(4-2)21-26)25-13-16-27(17-14-25)30-20-19-29/h9-18,21,29H,3-8,19-20H2,1-2H3
InChIKeyMYMIRSJEWWFFBM-UHFFFAOYSA-N
XLogP7.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
1-hexoxy-4-pentylbenzene
CID 54277450
5-[4-[2-ethyl-4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pentan-1-ol
CID 118152964
3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
CID 174566035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol (CID 163793056) is 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol is CCCCCCc1ccc(-c2ccc(-c3ccc(OCCO)cc3)c(CC)c2)cc1.
What is the InChIKey of 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol?
The InChIKey is MYMIRSJEWWFFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-3-5-6-7-8-22-9-11-24(12-10-22)26-15-18-28(23(4-2)21-26)25-13-16-27(17-14-25)30-20-19-29/h9-18,21,29H,3-8,19-20H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol?
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol has a molecular weight of 402.58 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol is sourced from PubChem (CID 163793056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).