2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene

C28H25F — CID 22112514

IUPAC2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C28H25F/c1-3-4-5-6-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-20-27-19-7-22(2)21-28(27)29/h7-11,14-17,19,21H,3-6H2,1-2H3
InChIKeySGDFFYRRWOLYIW-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.67
Rot. Bonds4

About 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene

2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 22112514) has the molecular formula C28H25F and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID22112514
Molecular FormulaC28H25F
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C28H25F/c1-3-4-5-6-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-20-27-19-7-22(2)21-28(27)29/h7-11,14-17,19,21H,3-6H2,1-2H3
InChIKeySGDFFYRRWOLYIW-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 22112514) is 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)cc1.
What is the InChIKey of 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is SGDFFYRRWOLYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F/c1-3-4-5-6-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-20-27-19-7-22(2)21-28(27)29/h7-11,14-17,19,21H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 380.51 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22112514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).