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

C25H27F — CID 19985122

IUPAC4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCC1CC=C(C#Cc2ccc(-c3ccc(CC)cc3F)cc2)CC1
InChIInChI=1S/C25H27F/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-15-23(16-13-22)24-17-14-19(4-2)18-25(24)26/h8,12-18,20H,3-7,9H2,1-2H3
InChIKeyUVWRYDUKYWMNFV-UHFFFAOYSA-N
MW346.49 g/mol
LogP6.93
Rot. Bonds4

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

4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene (PubChem CID 19985122) has the molecular formula C25H27F and a molecular weight of 346.49 g/mol. Its IUPAC name is 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
PubChem CID19985122
Molecular FormulaC25H27F
Molecular Weight346.49 g/mol
Exact Mass346.21
IUPAC Name4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCC1CC=C(C#Cc2ccc(-c3ccc(CC)cc3F)cc2)CC1
InChIInChI=1S/C25H27F/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-15-23(16-13-22)24-17-14-19(4-2)18-25(24)26/h8,12-18,20H,3-7,9H2,1-2H3
InChIKeyUVWRYDUKYWMNFV-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 56.93
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

2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
CID 19983727
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
CID 19984622
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
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
1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene
CID 139673836
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984601
2-(4-ethylphenyl)-3-fluoro-1-phenyl-4-(4-propylcyclohexen-1-yl)benzene
CID 54469313
1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The IUPAC name of 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene (CID 19985122) is 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene.
What is the SMILES notation for 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The canonical SMILES for 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene is CCCC1CC=C(C#Cc2ccc(-c3ccc(CC)cc3F)cc2)CC1.
What is the InChIKey of 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The InChIKey is UVWRYDUKYWMNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-15-23(16-13-22)24-17-14-19(4-2)18-25(24)26/h8,12-18,20H,3-7,9H2,1-2H3.
What are the key properties of 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene has a molecular weight of 346.49 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene is sourced from PubChem (CID 19985122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).