2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene

C25H34F2O — CID 19108145

IUPAC2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCC)cc2)c(F)c1F
InChIInChI=1S/C25H34F2O/c1-3-5-7-8-9-11-19-28-23-18-17-22(24(26)25(23)27)21-15-13-20(14-16-21)12-10-6-4-2/h13-18H,3-12,19H2,1-2H3
InChIKeyIOAHGAAVJKAVIK-UHFFFAOYSA-N
MW388.54 g/mol
LogP8.10
Rot. Bonds13

About 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene

2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene (PubChem CID 19108145) has the molecular formula C25H34F2O and a molecular weight of 388.54 g/mol. Its IUPAC name is 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene
PubChem CID19108145
Molecular FormulaC25H34F2O
Molecular Weight388.54 g/mol
Exact Mass388.26
IUPAC Name2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCC)cc2)c(F)c1F
InChIInChI=1S/C25H34F2O/c1-3-5-7-8-9-11-19-28-23-18-17-22(24(26)25(23)27)21-15-13-20(14-16-21)12-10-6-4-2/h13-18H,3-12,19H2,1-2H3
InChIKeyIOAHGAAVJKAVIK-UHFFFAOYSA-N
XLogP8.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 58.10
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-octoxy-4-(4-pentylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene (CID 19108145) is 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(CCCCC)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene?
The InChIKey is IOAHGAAVJKAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O/c1-3-5-7-8-9-11-19-28-23-18-17-22(24(26)25(23)27)21-15-13-20(14-16-21)12-10-6-4-2/h13-18H,3-12,19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene?
2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene has a molecular weight of 388.54 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 19108145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).