5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene

C24H30O — CID 67832072

IUPAC5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2(OC)C=CC(C#Cc3ccccc3)=CC2)CC1
InChIInChI=1S/C24H30O/c1-3-7-20-12-14-23(15-13-20)24(25-2)18-16-22(17-19-24)11-10-21-8-5-4-6-9-21/h4-6,8-9,16-18,20,23H,3,7,12-15,19H2,1-2H3
InChIKeyNJXINVBVIRFLMB-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.92
Rot. Bonds4

About 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene

5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 67832072) has the molecular formula C24H30O and a molecular weight of 334.50 g/mol. Its IUPAC name is 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
PubChem CID67832072
Molecular FormulaC24H30O
Molecular Weight334.50 g/mol
Exact Mass334.23
IUPAC Name5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2(OC)C=CC(C#Cc3ccccc3)=CC2)CC1
InChIInChI=1S/C24H30O/c1-3-7-20-12-14-23(15-13-20)24(25-2)18-16-22(17-19-24)11-10-21-8-5-4-6-9-21/h4-6,8-9,16-18,20,23H,3,7,12-15,19H2,1-2H3
InChIKeyNJXINVBVIRFLMB-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene 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 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene (CID 67832072) is 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene is CCCC1CCC(C2(OC)C=CC(C#Cc3ccccc3)=CC2)CC1.
What is the InChIKey of 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is NJXINVBVIRFLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O/c1-3-7-20-12-14-23(15-13-20)24(25-2)18-16-22(17-19-24)11-10-21-8-5-4-6-9-21/h4-6,8-9,16-18,20,23H,3,7,12-15,19H2,1-2H3.
What are the key properties of 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 334.50 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-phenylethynyl)-5-(4-propylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 67832072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).