5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene

C26H22F2 — CID 67683002

IUPAC5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
SMILESC=CCCc1cc(F)c(C#Cc2ccc(-c3ccc(CC)cc3)cc2)c(F)c1
InChIInChI=1S/C26H22F2/c1-3-5-6-21-17-25(27)24(26(28)18-21)16-11-20-9-14-23(15-10-20)22-12-7-19(4-2)8-13-22/h3,7-10,12-15,17-18H,1,4-6H2,2H3
InChIKeyIAWBYJNOHUGZCM-UHFFFAOYSA-N
MW372.46 g/mol
LogP6.71
Rot. Bonds5

About 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene

5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 67683002) has the molecular formula C26H22F2 and a molecular weight of 372.46 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
PubChem CID67683002
Molecular FormulaC26H22F2
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
SMILESC=CCCc1cc(F)c(C#Cc2ccc(-c3ccc(CC)cc3)cc2)c(F)c1
InChIInChI=1S/C26H22F2/c1-3-5-6-21-17-25(27)24(26(28)18-21)16-11-20-9-14-23(15-10-20)22-12-7-19(4-2)8-13-22/h3,7-10,12-15,17-18H,1,4-6H2,2H3
InChIKeyIAWBYJNOHUGZCM-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 71402750
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
CID 58931960
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene?
The IUPAC name of 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene (CID 67683002) is 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene?
The canonical SMILES for 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene is C=CCCc1cc(F)c(C#Cc2ccc(-c3ccc(CC)cc3)cc2)c(F)c1.
What is the InChIKey of 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene?
The InChIKey is IAWBYJNOHUGZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2/c1-3-5-6-21-17-25(27)24(26(28)18-21)16-11-20-9-14-23(15-10-20)22-12-7-19(4-2)8-13-22/h3,7-10,12-15,17-18H,1,4-6H2,2H3.
What are the key properties of 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene?
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 372.46 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 67683002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).