2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol

C28H36O4 — CID 66661353

IUPAC2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol
SMILESCC12CC3(C)CC(c4ccc(OCCO)cc4)(C1)CC(c1ccc(OCCO)cc1)(C2)C3
InChIInChI=1S/C28H36O4/c1-25-15-26(2)18-27(16-25,21-3-7-23(8-4-21)31-13-11-29)20-28(17-25,19-26)22-5-9-24(10-6-22)32-14-12-30/h3-10,29-30H,11-20H2,1-2H3
InChIKeyVUXCJJQXZXRORH-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.00
Rot. Bonds8

About 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol

2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol (PubChem CID 66661353) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol
PubChem CID66661353
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol
SMILESCC12CC3(C)CC(c4ccc(OCCO)cc4)(C1)CC(c1ccc(OCCO)cc1)(C2)C3
InChIInChI=1S/C28H36O4/c1-25-15-26(2)18-27(16-25,21-3-7-23(8-4-21)31-13-11-29)20-28(17-25,19-26)22-5-9-24(10-6-22)32-14-12-30/h3-10,29-30H,11-20H2,1-2H3
InChIKeyVUXCJJQXZXRORH-UHFFFAOYSA-N
XLogP5.00
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 162335780
CID 162335780
2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenoxy]ethanol
CID 90294446
1-[4-(2-hydroxyethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 117317655
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
2-(4-dimethylboranylphenoxy)ethanol
CID 58852404
2-(4-piperazin-1-ylphenoxy)ethanol
CID 21363864
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2,7-dimethylfluoren-9-yl]phenoxy]ethanol
CID 171457364
CID 90413070
CID 90413070
2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol
CID 67520238
[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711
[4-(2-hydroxyethoxy)phenyl]-oxosulfanium
CID 175309194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol (CID 66661353) is 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol is CC12CC3(C)CC(c4ccc(OCCO)cc4)(C1)CC(c1ccc(OCCO)cc1)(C2)C3.
What is the InChIKey of 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol?
The InChIKey is VUXCJJQXZXRORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-25-15-26(2)18-27(16-25,21-3-7-23(8-4-21)31-13-11-29)20-28(17-25,19-26)22-5-9-24(10-6-22)32-14-12-30/h3-10,29-30H,11-20H2,1-2H3.
What are the key properties of 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol?
2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol has a molecular weight of 436.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-hydroxyethoxy)phenyl]-5,7-dimethyl-1-adamantyl]phenoxy]ethanol is sourced from PubChem (CID 66661353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).