2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene

C28H28F2 — CID 19013835

IUPAC2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
SMILESCCCCCC#Cc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H28F2/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)26-20-19-25(27(29)28(26)30)23-15-11-21(9-4-2)12-16-23/h11-20H,3-7,9H2,1-2H3
InChIKeyLYGLHGFIBLXYBW-UHFFFAOYSA-N
MW402.53 g/mol
LogP8.18
Rot. Bonds7

About 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene

2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene (PubChem CID 19013835) has the molecular formula C28H28F2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
PubChem CID19013835
Molecular FormulaC28H28F2
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
SMILESCCCCCC#Cc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H28F2/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)26-20-19-25(27(29)28(26)30)23-15-11-21(9-4-2)12-16-23/h11-20H,3-7,9H2,1-2H3
InChIKeyLYGLHGFIBLXYBW-UHFFFAOYSA-N
XLogP8.18
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 ≤ 58.18
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-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
CID 173376467
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene (CID 19013835) is 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene is CCCCCC#Cc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene?
The InChIKey is LYGLHGFIBLXYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)26-20-19-25(27(29)28(26)30)23-15-11-21(9-4-2)12-16-23/h11-20H,3-7,9H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene?
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene has a molecular weight of 402.53 g/mol, XLogP of 8.18, 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-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene is sourced from PubChem (CID 19013835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).