1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene

C31H45F3O — CID 70190083

IUPAC1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCCCCCCCC)cc2F)c(F)c1F
InChIInChI=1S/C31H45F3O/c1-3-5-7-9-11-13-15-17-23-35-29-22-21-27(30(33)31(29)34)26-20-19-25(24-28(26)32)18-16-14-12-10-8-6-4-2/h19-22,24H,3-18,23H2,1-2H3
InChIKeyWMLOQGQZCQKLBT-UHFFFAOYSA-N
MW490.69 g/mol
LogP10.58
Rot. Bonds19

About 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene

1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene (PubChem CID 70190083) has the molecular formula C31H45F3O and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene.

Molecular Properties

Compound Name1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
PubChem CID70190083
Molecular FormulaC31H45F3O
Molecular Weight490.69 g/mol
Exact Mass490.34
IUPAC Name1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCCCCCCCC)cc2F)c(F)c1F
InChIInChI=1S/C31H45F3O/c1-3-5-7-9-11-13-15-17-23-35-29-22-21-27(30(33)31(29)34)26-20-19-25(24-28(26)32)18-16-14-12-10-8-6-4-2/h19-22,24H,3-18,23H2,1-2H3
InChIKeyWMLOQGQZCQKLBT-UHFFFAOYSA-N
XLogP10.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 510.58
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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Related Compounds

2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene?
The IUPAC name of 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene (CID 70190083) is 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene.
What is the SMILES notation for 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene?
The canonical SMILES for 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene is CCCCCCCCCCOc1ccc(-c2ccc(CCCCCCCCC)cc2F)c(F)c1F.
What is the InChIKey of 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene?
The InChIKey is WMLOQGQZCQKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3O/c1-3-5-7-9-11-13-15-17-23-35-29-22-21-27(30(33)31(29)34)26-20-19-25(24-28(26)32)18-16-14-12-10-8-6-4-2/h19-22,24H,3-18,23H2,1-2H3.
What are the key properties of 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene?
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene has a molecular weight of 490.69 g/mol, XLogP of 10.58, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene is sourced from PubChem (CID 70190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).