[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene

C22H22 — CID 175202770

IUPAC[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene
SMILESC=CC1(CC(c2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C22H22/c1-2-22(16-10-5-11-17-22)18-21(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h2-16,21H,1,17-18H2
InChIKeyCTCPRCRAGYZHEG-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.90
Rot. Bonds5

About [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene

[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene (PubChem CID 175202770) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene.

Molecular Properties

Compound Name[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene
PubChem CID175202770
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene
SMILESC=CC1(CC(c2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C22H22/c1-2-22(16-10-5-11-17-22)18-21(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h2-16,21H,1,17-18H2
InChIKeyCTCPRCRAGYZHEG-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene?
The IUPAC name of [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene (CID 175202770) is [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene.
What is the SMILES notation for [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene?
The canonical SMILES for [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene is C=CC1(CC(c2ccccc2)c2ccccc2)C=CC=CC1.
What is the InChIKey of [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene?
The InChIKey is CTCPRCRAGYZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-2-22(16-10-5-11-17-22)18-21(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h2-16,21H,1,17-18H2.
What are the key properties of [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene?
[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene has a molecular weight of 286.42 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene is sourced from PubChem (CID 175202770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).