1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene

C25H21F3 — CID 58141688

IUPAC1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(C#Cc3ccc(CC)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C25H21F3/c1-3-5-21-14-15-22(25(28)24(21)27)20-12-8-17(9-13-20)6-7-18-10-11-19(4-2)23(26)16-18/h8-16H,3-5H2,1-2H3
InChIKeyRMROGMMFYFVLET-UHFFFAOYSA-N
MW378.44 g/mol
LogP6.69
Rot. Bonds4

About 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene

1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene (PubChem CID 58141688) has the molecular formula C25H21F3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
PubChem CID58141688
Molecular FormulaC25H21F3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(C#Cc3ccc(CC)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C25H21F3/c1-3-5-21-14-15-22(25(28)24(21)27)20-12-8-17(9-13-20)6-7-18-10-11-19(4-2)23(26)16-18/h8-16H,3-5H2,1-2H3
InChIKeyRMROGMMFYFVLET-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 56.69
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-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627
2,3-difluoro-1-[4-(3-fluoro-4-iodophenyl)phenyl]-4-propylbenzene
CID 10961394
1-(2,3-difluoro-4-propylphenyl)-4-ethyl-2,3-difluorobenzene
CID 123581052
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
1-[4-(2,3-difluoro-4-propylphenyl)phenyl]ethanone
CID 142331657
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
CID 159123945
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene (CID 58141688) is 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(-c2ccc(C#Cc3ccc(CC)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is RMROGMMFYFVLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3/c1-3-5-21-14-15-22(25(28)24(21)27)20-12-8-17(9-13-20)6-7-18-10-11-19(4-2)23(26)16-18/h8-16H,3-5H2,1-2H3.
What are the key properties of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene?
1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 378.44 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 58141688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).