2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene

C25H21F3 — CID 67683089

IUPAC2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
SMILESCCCc1cc(F)c(C#Cc2ccc(-c3ccc(CC)cc3)c(F)c2)c(F)c1
InChIInChI=1S/C25H21F3/c1-3-5-19-15-24(27)22(25(28)16-19)13-9-18-8-12-21(23(26)14-18)20-10-6-17(4-2)7-11-20/h6-8,10-12,14-16H,3-5H2,1-2H3
InChIKeySUSBHIPMLXGMSE-UHFFFAOYSA-N
MW378.44 g/mol
LogP6.69
Rot. Bonds4

About 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene

2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene (PubChem CID 67683089) has the molecular formula C25H21F3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene.

Molecular Properties

Compound Name2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
PubChem CID67683089
Molecular FormulaC25H21F3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
SMILESCCCc1cc(F)c(C#Cc2ccc(-c3ccc(CC)cc3)c(F)c2)c(F)c1
InChIInChI=1S/C25H21F3/c1-3-5-19-15-24(27)22(25(28)16-19)13-9-18-8-12-21(23(26)14-18)20-10-6-17(4-2)7-11-20/h6-8,10-12,14-16H,3-5H2,1-2H3
InChIKeySUSBHIPMLXGMSE-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-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene
CID 134371288
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 59247441
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
CID 135130201
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The IUPAC name of 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene (CID 67683089) is 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene.
What is the SMILES notation for 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The canonical SMILES for 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene is CCCc1cc(F)c(C#Cc2ccc(-c3ccc(CC)cc3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
The InChIKey is SUSBHIPMLXGMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3/c1-3-5-19-15-24(27)22(25(28)16-19)13-9-18-8-12-21(23(26)14-18)20-10-6-17(4-2)7-11-20/h6-8,10-12,14-16H,3-5H2,1-2H3.
What are the key properties of 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-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 2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene is sourced from PubChem (CID 67683089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).