5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol

C24H28O2 — CID 166012040

IUPAC5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
SMILES[2H]C([2H])([2H])C1=CC(c2c(O)cc(CCc3ccccc3)cc2O)C(C(=C)C)CC1
InChIInChI=1S/C24H28O2/c1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3/i3D3
InChIKeyBMVDHVMTQZIHDG-HPRDVNIFSA-N
MW351.50 g/mol
LogP5.90
Rot. Bonds6

About 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol

5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 166012040) has the molecular formula C24H28O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
PubChem CID166012040
Molecular FormulaC24H28O2
Molecular Weight351.50 g/mol
Exact Mass351.23
IUPAC Name5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
SMILES[2H]C([2H])([2H])C1=CC(c2c(O)cc(CCc3ccccc3)cc2O)C(C(=C)C)CC1
InChIInChI=1S/C24H28O2/c1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3/i3D3
InChIKeyBMVDHVMTQZIHDG-HPRDVNIFSA-N
XLogP5.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

2-[6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 166012044
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)phenol
CID 164818433
4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 156871663
4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol
CID 164543708
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
(6aR,10aR)-6,9-dimethyl-3-(2-phenylethyl)-6-(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-methylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 167554623
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
5-(2-ethoxyethyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 127044760
[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 164976817
(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 167537852
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol?
The IUPAC name of 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol (CID 166012040) is 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol.
What is the SMILES notation for 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol?
The canonical SMILES for 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol is [2H]C([2H])([2H])C1=CC(c2c(O)cc(CCc3ccccc3)cc2O)C(C(=C)C)CC1.
What is the InChIKey of 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol?
The InChIKey is BMVDHVMTQZIHDG-HPRDVNIFSA-N. The full InChI is InChI=1S/C24H28O2/c1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3/i3D3.
What are the key properties of 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol?
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 351.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 166012040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).