1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene

C28H32F2 — CID 19107862

IUPAC1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene
SMILESCCCCCCCCc1c(CC)cc(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C28H32F2/c1-3-5-6-7-8-12-15-25-21(4-2)20-26(28(30)27(25)29)24-18-16-23(17-19-24)22-13-10-9-11-14-22/h9-11,13-14,16-20H,3-8,12,15H2,1-2H3
InChIKeyZLYWEKXWAOVRPG-UHFFFAOYSA-N
MW406.56 g/mol
LogP8.76
Rot. Bonds10

About 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene

1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene (PubChem CID 19107862) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene
PubChem CID19107862
Molecular FormulaC28H32F2
Molecular Weight406.56 g/mol
Exact Mass406.25
IUPAC Name1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene
SMILESCCCCCCCCc1c(CC)cc(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C28H32F2/c1-3-5-6-7-8-12-15-25-21(4-2)20-26(28(30)27(25)29)24-18-16-23(17-19-24)22-13-10-9-11-14-22/h9-11,13-14,16-20H,3-8,12,15H2,1-2H3
InChIKeyZLYWEKXWAOVRPG-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene?
The IUPAC name of 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene (CID 19107862) is 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene?
The canonical SMILES for 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene is CCCCCCCCc1c(CC)cc(-c2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene?
The InChIKey is ZLYWEKXWAOVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2/c1-3-5-6-7-8-12-15-25-21(4-2)20-26(28(30)27(25)29)24-18-16-23(17-19-24)22-13-10-9-11-14-22/h9-11,13-14,16-20H,3-8,12,15H2,1-2H3.
What are the key properties of 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene?
1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene has a molecular weight of 406.56 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-difluoro-2-octyl-5-(4-phenylphenyl)benzene is sourced from PubChem (CID 19107862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).