4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol

C24H28O2 — CID 118038366

IUPAC4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol
SMILESCCC12CC3CC(c4ccc(O)cc4)(C1)CC(c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C24H28O2/c1-2-22-11-17-12-23(14-22,18-3-7-20(25)8-4-18)16-24(13-17,15-22)19-5-9-21(26)10-6-19/h3-10,17,25-26H,2,11-16H2,1H3
InChIKeyTZMFZYOEARKSIB-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.67
Rot. Bonds3

About 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol

4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol (PubChem CID 118038366) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol.

Molecular Properties

Compound Name4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol
PubChem CID118038366
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol
SMILESCCC12CC3CC(c4ccc(O)cc4)(C1)CC(c1ccc(O)cc1)(C3)C2
InChIInChI=1S/C24H28O2/c1-2-22-11-17-12-23(14-22,18-3-7-20(25)8-4-18)16-24(13-17,15-22)19-5-9-21(26)10-6-19/h3-10,17,25-26H,2,11-16H2,1H3
InChIKeyTZMFZYOEARKSIB-UHFFFAOYSA-N
XLogP5.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol?
The IUPAC name of 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol (CID 118038366) is 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol.
What is the SMILES notation for 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol?
The canonical SMILES for 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol is CCC12CC3CC(c4ccc(O)cc4)(C1)CC(c1ccc(O)cc1)(C3)C2.
What is the InChIKey of 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol?
The InChIKey is TZMFZYOEARKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-2-22-11-17-12-23(14-22,18-3-7-20(25)8-4-18)16-24(13-17,15-22)19-5-9-21(26)10-6-19/h3-10,17,25-26H,2,11-16H2,1H3.
What are the key properties of 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol?
4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol has a molecular weight of 348.49 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol is sourced from PubChem (CID 118038366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).