2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene

C27H38F2O — CID 19108103

IUPAC2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C27H38F2O/c1-3-5-7-9-11-13-21-30-25-20-19-24(26(28)27(25)29)23-17-15-22(16-18-23)14-12-10-8-6-4-2/h15-20H,3-14,21H2,1-2H3
InChIKeyINVWGFRLBLKPJV-UHFFFAOYSA-N
MW416.60 g/mol
LogP8.88
Rot. Bonds15

About 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene

2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene (PubChem CID 19108103) has the molecular formula C27H38F2O and a molecular weight of 416.60 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene
PubChem CID19108103
Molecular FormulaC27H38F2O
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C27H38F2O/c1-3-5-7-9-11-13-21-30-25-20-19-24(26(28)27(25)29)23-17-15-22(16-18-23)14-12-10-8-6-4-2/h15-20H,3-14,21H2,1-2H3
InChIKeyINVWGFRLBLKPJV-UHFFFAOYSA-N
XLogP8.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene?
The IUPAC name of 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene (CID 19108103) is 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene?
The canonical SMILES for 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(CCCCCCC)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene?
The InChIKey is INVWGFRLBLKPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O/c1-3-5-7-9-11-13-21-30-25-20-19-24(26(28)27(25)29)23-17-15-22(16-18-23)14-12-10-8-6-4-2/h15-20H,3-14,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene?
2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene has a molecular weight of 416.60 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-heptylphenyl)-4-octoxybenzene is sourced from PubChem (CID 19108103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).