2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol

C25H28O2 — CID 11439825

IUPAC2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol
SMILESOC/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C25H28O2/c26-9-1-2-17-3-5-21(6-4-17)22-7-8-24(27)23(13-22)25-14-18-10-19(15-25)12-20(11-18)16-25/h1-8,13,18-20,26-27H,9-12,14-16H2/b2-1+
InChIKeyAXTNQHRLMSJADG-OWOJBTEDSA-N
MW360.50 g/mol
LogP5.53
Rot. Bonds4

About 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol

2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol (PubChem CID 11439825) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol
PubChem CID11439825
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol
SMILESOC/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C25H28O2/c26-9-1-2-17-3-5-21(6-4-17)22-7-8-24(27)23(13-22)25-14-18-10-19(15-25)12-20(11-18)16-25/h1-8,13,18-20,26-27H,9-12,14-16H2/b2-1+
InChIKeyAXTNQHRLMSJADG-OWOJBTEDSA-N
XLogP5.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol?
The IUPAC name of 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol (CID 11439825) is 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol.
What is the SMILES notation for 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol?
The canonical SMILES for 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol is OC/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol?
The InChIKey is AXTNQHRLMSJADG-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H28O2/c26-9-1-2-17-3-5-21(6-4-17)22-7-8-24(27)23(13-22)25-14-18-10-19(15-25)12-20(11-18)16-25/h1-8,13,18-20,26-27H,9-12,14-16H2/b2-1+.
What are the key properties of 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol?
2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol has a molecular weight of 360.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol is sourced from PubChem (CID 11439825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).