1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene

C37H44F4 — CID 67731873

IUPAC1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H44F4/c1-3-5-7-8-9-11-13-30-22-23-31(35(39)34(30)38)28-18-20-29(21-19-28)33-25-24-32(36(40)37(33)41)27-16-14-26(15-17-27)12-10-6-4-2/h16,18-26H,3-15,17H2,1-2H3
InChIKeyXUVKLBAMPJLAEY-UHFFFAOYSA-N
MW564.75 g/mol
LogP12.24
Rot. Bonds14

About 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene

1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene (PubChem CID 67731873) has the molecular formula C37H44F4 and a molecular weight of 564.75 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
PubChem CID67731873
Molecular FormulaC37H44F4
Molecular Weight564.75 g/mol
Exact Mass564.34
IUPAC Name1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H44F4/c1-3-5-7-8-9-11-13-30-22-23-31(35(39)34(30)38)28-18-20-29(21-19-28)33-25-24-32(36(40)37(33)41)27-16-14-26(15-17-27)12-10-6-4-2/h16,18-26H,3-15,17H2,1-2H3
InChIKeyXUVKLBAMPJLAEY-UHFFFAOYSA-N
XLogP12.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731413
1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67732093
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
CID 67731982
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene (CID 67731873) is 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene?
The InChIKey is XUVKLBAMPJLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F4/c1-3-5-7-8-9-11-13-30-22-23-31(35(39)34(30)38)28-18-20-29(21-19-28)33-25-24-32(36(40)37(33)41)27-16-14-26(15-17-27)12-10-6-4-2/h16,18-26H,3-15,17H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene?
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene has a molecular weight of 564.75 g/mol, XLogP of 12.24, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene is sourced from PubChem (CID 67731873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).