1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene

C53H64F2 — CID 70382319

IUPAC1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESCCCCc1ccc(-c2ccc(C#CC3CCC(CC)CC3)cc2F)cc1.CCCCc1ccc(-c2ccc(C#CC3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C27H33F.C26H31F/c1-3-5-7-22-14-17-25(18-15-22)26-19-16-24(20-27(26)28)13-12-23-10-8-21(6-4-2)9-11-23;1-3-5-6-21-13-16-24(17-14-21)25-18-15-23(19-26(25)27)12-11-22-9-7-20(4-2)8-10-22/h14-21,23H,3-11H2,1-2H3;13-20,22H,3-10H2,1-2H3
InChIKeyYSGSCQAIVQVNQI-UHFFFAOYSA-N
MW739.09 g/mol
LogP15.20
Rot. Bonds11

About 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene

1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene (PubChem CID 70382319) has the molecular formula C53H64F2 and a molecular weight of 739.09 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
PubChem CID70382319
Molecular FormulaC53H64F2
Molecular Weight739.09 g/mol
Exact Mass738.50
IUPAC Name1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESCCCCc1ccc(-c2ccc(C#CC3CCC(CC)CC3)cc2F)cc1.CCCCc1ccc(-c2ccc(C#CC3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C27H33F.C26H31F/c1-3-5-7-22-14-17-25(18-15-22)26-19-16-24(20-27(26)28)13-12-23-10-8-21(6-4-2)9-11-23;1-3-5-6-21-13-16-24(17-14-21)25-18-15-23(19-26(25)27)12-11-22-9-7-20(4-2)8-10-22/h14-21,23H,3-11H2,1-2H3;13-20,22H,3-10H2,1-2H3
InChIKeyYSGSCQAIVQVNQI-UHFFFAOYSA-N
XLogP15.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.09
LogP ≤ 515.20
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-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
CID 70382514
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
CID 139855353
1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene (CID 70382319) is 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene is CCCCc1ccc(-c2ccc(C#CC3CCC(CC)CC3)cc2F)cc1.CCCCc1ccc(-c2ccc(C#CC3CCC(CCC)CC3)cc2F)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
The InChIKey is YSGSCQAIVQVNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F.C26H31F/c1-3-5-7-22-14-17-25(18-15-22)26-19-16-24(20-27(26)28)13-12-23-10-8-21(6-4-2)9-11-23;1-3-5-6-21-13-16-24(17-14-21)25-18-15-23(19-26(25)27)12-11-22-9-7-20(4-2)8-10-22/h14-21,23H,3-11H2,1-2H3;13-20,22H,3-10H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene has a molecular weight of 739.09 g/mol, XLogP of 15.20, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 70382319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).