2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene

C28H28F2 — CID 67865358

IUPAC2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H28F2/c1-3-5-6-8-22-9-11-23(12-10-22)15-18-25-19-20-26(28(30)27(25)29)24-16-13-21(7-4-2)14-17-24/h9-14,16-17,19-20H,3-8H2,1-2H3
InChIKeyJOCASMCOCYQKFK-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.72
Rot. Bonds7

About 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene

2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene (PubChem CID 67865358) has the molecular formula C28H28F2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
PubChem CID67865358
Molecular FormulaC28H28F2
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H28F2/c1-3-5-6-8-22-9-11-23(12-10-22)15-18-25-19-20-26(28(30)27(25)29)24-16-13-21(7-4-2)14-17-24/h9-14,16-17,19-20H,3-8H2,1-2H3
InChIKeyJOCASMCOCYQKFK-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.72
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

2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
CID 19013835
1-(4-ethylphenyl)-4-[2-(4-ethylphenyl)ethynyl]-2,3-difluorobenzene
CID 67865174
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene (CID 67865358) is 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene is CCCCCc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
The InChIKey is JOCASMCOCYQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2/c1-3-5-6-8-22-9-11-23(12-10-22)15-18-25-19-20-26(28(30)27(25)29)24-16-13-21(7-4-2)14-17-24/h9-14,16-17,19-20H,3-8H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene has a molecular weight of 402.53 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene is sourced from PubChem (CID 67865358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).