1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene

C23H24 — CID 18329525

IUPAC1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene
SMILESC=CCC1(c2ccccc2C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C23H24/c1-2-17-23(18-9-4-10-19-23)22-14-8-7-13-21(22)16-15-20-11-5-3-6-12-20/h2-3,5-8,11-14H,1,4,9-10,17-19H2
InChIKeyYXROECXQIBZREE-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.86
Rot. Bonds3

About 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene

1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene (PubChem CID 18329525) has the molecular formula C23H24 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene
PubChem CID18329525
Molecular FormulaC23H24
Molecular Weight300.44 g/mol
Exact Mass300.19
IUPAC Name1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene
SMILESC=CCC1(c2ccccc2C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C23H24/c1-2-17-23(18-9-4-10-19-23)22-14-8-7-13-21(22)16-15-20-11-5-3-6-12-20/h2-3,5-8,11-14H,1,4,9-10,17-19H2
InChIKeyYXROECXQIBZREE-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene?
The IUPAC name of 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene (CID 18329525) is 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene.
What is the SMILES notation for 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene?
The canonical SMILES for 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene is C=CCC1(c2ccccc2C#Cc2ccccc2)CCCCC1.
What is the InChIKey of 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene?
The InChIKey is YXROECXQIBZREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24/c1-2-17-23(18-9-4-10-19-23)22-14-8-7-13-21(22)16-15-20-11-5-3-6-12-20/h2-3,5-8,11-14H,1,4,9-10,17-19H2.
What are the key properties of 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene?
1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene has a molecular weight of 300.44 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene is sourced from PubChem (CID 18329525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).