2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene

C31H38F2O — CID 19108144

IUPAC2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene
SMILESCCCCCOC(CCCC)CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C31H38F2O/c1-3-5-10-23-34-28(15-6-4-2)16-11-14-27-21-22-29(31(33)30(27)32)26-19-17-25(18-20-26)24-12-8-7-9-13-24/h7-9,12-13,17-22,28H,3-6,10-11,14-16,23H2,1-2H3
InChIKeyRVRGYCJTSSSXJL-UHFFFAOYSA-N
MW464.64 g/mol
LogP9.39
Rot. Bonds14

About 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene

2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene (PubChem CID 19108144) has the molecular formula C31H38F2O and a molecular weight of 464.64 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene
PubChem CID19108144
Molecular FormulaC31H38F2O
Molecular Weight464.64 g/mol
Exact Mass464.29
IUPAC Name2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene
SMILESCCCCCOC(CCCC)CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C31H38F2O/c1-3-5-10-23-34-28(15-6-4-2)16-11-14-27-21-22-29(31(33)30(27)32)26-19-17-25(18-20-26)24-12-8-7-9-13-24/h7-9,12-13,17-22,28H,3-6,10-11,14-16,23H2,1-2H3
InChIKeyRVRGYCJTSSSXJL-UHFFFAOYSA-N
XLogP9.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 59.39
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-pentoxyoctyl)-4-(4-phenylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene (CID 19108144) is 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene is CCCCCOC(CCCC)CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene?
The InChIKey is RVRGYCJTSSSXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2O/c1-3-5-10-23-34-28(15-6-4-2)16-11-14-27-21-22-29(31(33)30(27)32)26-19-17-25(18-20-26)24-12-8-7-9-13-24/h7-9,12-13,17-22,28H,3-6,10-11,14-16,23H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene?
2,3-difluoro-1-(4-pentoxyoctyl)-4-(4-phenylphenyl)benzene has a molecular weight of 464.64 g/mol, XLogP of 9.39, 14 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-pentoxyoctyl)-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 19108144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).