1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene

C35H46F2O — CID 54557700

IUPAC1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C35H46F2O/c1-3-5-7-8-9-10-11-12-13-14-16-28-17-19-29(20-18-28)30-21-23-31(24-22-30)32-25-26-33(35(37)34(32)36)38-27-15-6-4-2/h17-26H,3-16,27H2,1-2H3
InChIKeyZOHXUYDMFYXSAH-UHFFFAOYSA-N
MW520.75 g/mol
LogP11.33
Rot. Bonds18

About 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene

1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene (PubChem CID 54557700) has the molecular formula C35H46F2O and a molecular weight of 520.75 g/mol. Its IUPAC name is 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

Compound Name1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
PubChem CID54557700
Molecular FormulaC35H46F2O
Molecular Weight520.75 g/mol
Exact Mass520.35
IUPAC Name1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C35H46F2O/c1-3-5-7-8-9-10-11-12-13-14-16-28-17-19-29(20-18-28)30-21-23-31(24-22-30)32-25-26-33(35(37)34(32)36)38-27-15-6-4-2/h17-26H,3-16,27H2,1-2H3
InChIKeyZOHXUYDMFYXSAH-UHFFFAOYSA-N
XLogP11.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 511.33
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-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
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-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene?
The IUPAC name of 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene (CID 54557700) is 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene.
What is the SMILES notation for 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene?
The canonical SMILES for 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene is CCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene?
The InChIKey is ZOHXUYDMFYXSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O/c1-3-5-7-8-9-10-11-12-13-14-16-28-17-19-29(20-18-28)30-21-23-31(24-22-30)32-25-26-33(35(37)34(32)36)38-27-15-6-4-2/h17-26H,3-16,27H2,1-2H3.
What are the key properties of 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene?
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene has a molecular weight of 520.75 g/mol, XLogP of 11.33, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene is sourced from PubChem (CID 54557700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).