1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene

C25H28 — CID 19983948

IUPAC1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene
SMILESCCCc1ccc(C#CC2=CCC(c3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C25H28/c1-3-5-21-6-8-22(9-7-21)10-11-23-14-18-25(19-15-23)24-16-12-20(4-2)13-17-24/h6-9,12-14,16-17,25H,3-5,15,18-19H2,1-2H3
InChIKeyJNTCKRJDFZCTQJ-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.45
Rot. Bonds4

About 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene

1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene (PubChem CID 19983948) has the molecular formula C25H28 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene
PubChem CID19983948
Molecular FormulaC25H28
Molecular Weight328.50 g/mol
Exact Mass328.22
IUPAC Name1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene
SMILESCCCc1ccc(C#CC2=CCC(c3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C25H28/c1-3-5-21-6-8-22(9-7-21)10-11-23-14-18-25(19-15-23)24-16-12-20(4-2)13-17-24/h6-9,12-14,16-17,25H,3-5,15,18-19H2,1-2H3
InChIKeyJNTCKRJDFZCTQJ-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.45
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-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984026
4-[2-[4-(4-ethylphenyl)cyclohexen-1-yl]ethynyl]-2-fluorobenzonitrile
CID 19983749
1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
CID 19983860
pentafluoro-[4-[4-(4-propylphenyl)cyclohexen-1-yl]phenyl]-λ6-sulfane
CID 88523437
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
CID 139803625
4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122
2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
CID 19983727

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene?
The IUPAC name of 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene (CID 19983948) is 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene.
What is the SMILES notation for 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene?
The canonical SMILES for 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene is CCCc1ccc(C#CC2=CCC(c3ccc(CC)cc3)CC2)cc1.
What is the InChIKey of 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene?
The InChIKey is JNTCKRJDFZCTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28/c1-3-5-21-6-8-22(9-7-21)10-11-23-14-18-25(19-15-23)24-16-12-20(4-2)13-17-24/h6-9,12-14,16-17,25H,3-5,15,18-19H2,1-2H3.
What are the key properties of 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene?
1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene has a molecular weight of 328.50 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene is sourced from PubChem (CID 19983948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).