2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene

C27H26F2 — CID 142320877

IUPAC2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3)c(F)c2)c(C)c1
InChIInChI=1S/C27H26F2/c1-4-5-6-7-21-9-13-23(20(3)16-21)14-10-22-11-15-25(27(29)17-22)24-12-8-19(2)26(28)18-24/h8-9,11-13,15-18H,4-7H2,1-3H3
InChIKeySQPCQTFNBPRIDA-UHFFFAOYSA-N
MW388.50 g/mol
LogP7.38
Rot. Bonds5

About 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene

2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene (PubChem CID 142320877) has the molecular formula C27H26F2 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
PubChem CID142320877
Molecular FormulaC27H26F2
Molecular Weight388.50 g/mol
Exact Mass388.20
IUPAC Name2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3)c(F)c2)c(C)c1
InChIInChI=1S/C27H26F2/c1-4-5-6-7-21-9-13-23(20(3)16-21)14-10-22-11-15-25(27(29)17-22)24-12-8-19(2)26(28)18-24/h8-9,11-13,15-18H,4-7H2,1-3H3
InChIKeySQPCQTFNBPRIDA-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 57.38
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

1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
CID 134371370
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
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
1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene (CID 142320877) is 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(-c3ccc(C)c(F)c3)c(F)c2)c(C)c1.
What is the InChIKey of 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene?
The InChIKey is SQPCQTFNBPRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2/c1-4-5-6-7-21-9-13-23(20(3)16-21)14-10-22-11-15-25(27(29)17-22)24-12-8-19(2)26(28)18-24/h8-9,11-13,15-18H,4-7H2,1-3H3.
What are the key properties of 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene?
2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene has a molecular weight of 388.50 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 142320877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).