1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene

C42H60F2O — CID 54324637

IUPAC1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C42H60F2O/c1-3-5-7-9-11-13-15-17-19-21-23-35-24-26-36(27-25-35)37-28-30-38(31-29-37)39-32-33-40(42(44)41(39)43)45-34-22-20-18-16-14-12-10-8-6-4-2/h24-33H,3-23,34H2,1-2H3
InChIKeySUAXSBNYJUAMKQ-UHFFFAOYSA-N
MW618.94 g/mol
LogP14.06
Rot. Bonds25

About 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene

1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 54324637) has the molecular formula C42H60F2O and a molecular weight of 618.94 g/mol. Its IUPAC name is 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
PubChem CID54324637
Molecular FormulaC42H60F2O
Molecular Weight618.94 g/mol
Exact Mass618.46
IUPAC Name1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C42H60F2O/c1-3-5-7-9-11-13-15-17-19-21-23-35-24-26-36(27-25-35)37-28-30-38(31-29-37)39-32-33-40(42(44)41(39)43)45-34-22-20-18-16-14-12-10-8-6-4-2/h24-33H,3-23,34H2,1-2H3
InChIKeySUAXSBNYJUAMKQ-UHFFFAOYSA-N
XLogP14.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.94
LogP ≤ 514.06
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

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
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
CID 20726293
CID 20726293
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
2,3-difluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-(4-methylphenyl)-4-(4-nonylphenyl)benzene;2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-octoxybenzene;2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene;2,3-difluoro-1-octoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2-(4-nonoxyphenyl)-5-nonylpyrimidine
CID 159025198
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene (CID 54324637) is 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene is CCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCCCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is SUAXSBNYJUAMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60F2O/c1-3-5-7-9-11-13-15-17-19-21-23-35-24-26-36(27-25-35)37-28-30-38(31-29-37)39-32-33-40(42(44)41(39)43)45-34-22-20-18-16-14-12-10-8-6-4-2/h24-33H,3-23,34H2,1-2H3.
What are the key properties of 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene?
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 618.94 g/mol, XLogP of 14.06, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 54324637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).