1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene

C23H23Br — CID 139673836

IUPAC1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene
SMILESCCCC1CC=C(c2ccc(C#Cc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C23H23Br/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(24)17-11-20/h8-12,14-18H,2-3,6-7,13H2,1H3
InChIKeyCCTNYSJWQIRNKE-UHFFFAOYSA-N
MW379.34 g/mol
LogP6.83
Rot. Bonds3

About 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene

1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene (PubChem CID 139673836) has the molecular formula C23H23Br and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene
PubChem CID139673836
Molecular FormulaC23H23Br
Molecular Weight379.34 g/mol
Exact Mass378.10
IUPAC Name1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene
SMILESCCCC1CC=C(c2ccc(C#Cc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C23H23Br/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(24)17-11-20/h8-12,14-18H,2-3,6-7,13H2,1H3
InChIKeyCCTNYSJWQIRNKE-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
4-(4-butylcyclohexen-1-yl)benzonitrile
CID 575809
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-(4-methylcyclohexyl)-4-(4-propylcyclohexen-1-yl)benzene
CID 20538302
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980
1-bromo-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]benzene
CID 141297711
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 158916284
4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-(4-butylcyclohexyl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538092

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene?
The IUPAC name of 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene (CID 139673836) is 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene is CCCC1CC=C(c2ccc(C#Cc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene?
The InChIKey is CCTNYSJWQIRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(24)17-11-20/h8-12,14-18H,2-3,6-7,13H2,1H3.
What are the key properties of 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene?
1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene has a molecular weight of 379.34 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene is sourced from PubChem (CID 139673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).