2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene

C39H49F3 — CID 67731546

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C39H49F3/c1-3-5-7-9-11-13-15-33-24-27-36(39(42)38(33)41)32-22-20-30(21-23-32)34-25-26-35(37(40)28-34)31-18-16-29(17-19-31)14-12-10-8-6-4-2/h18,20-29H,3-17,19H2,1-2H3
InChIKeyGPMXHJXNIKUHOZ-UHFFFAOYSA-N
MW574.82 g/mol
LogP12.88
Rot. Bonds16

About 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene (PubChem CID 67731546) has the molecular formula C39H49F3 and a molecular weight of 574.82 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
PubChem CID67731546
Molecular FormulaC39H49F3
Molecular Weight574.82 g/mol
Exact Mass574.38
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C39H49F3/c1-3-5-7-9-11-13-15-33-24-27-36(39(42)38(33)41)32-22-20-30(21-23-32)34-25-26-35(37(40)28-34)31-18-16-29(17-19-31)14-12-10-8-6-4-2/h18,20-29H,3-17,19H2,1-2H3
InChIKeyGPMXHJXNIKUHOZ-UHFFFAOYSA-N
XLogP12.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 512.88
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

2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731413
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67731597
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene (CID 67731546) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCC)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
The InChIKey is GPMXHJXNIKUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F3/c1-3-5-7-9-11-13-15-33-24-27-36(39(42)38(33)41)32-22-20-30(21-23-32)34-25-26-35(37(40)28-34)31-18-16-29(17-19-31)14-12-10-8-6-4-2/h18,20-29H,3-17,19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene has a molecular weight of 574.82 g/mol, XLogP of 12.88, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene is sourced from PubChem (CID 67731546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).