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

C39H48F4 — CID 67731907

IUPAC1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C39H48F4/c1-3-5-7-9-11-13-15-32-24-25-33(37(41)36(32)40)30-20-22-31(23-21-30)35-27-26-34(38(42)39(35)43)29-18-16-28(17-19-29)14-12-10-8-6-4-2/h18,20-28H,3-17,19H2,1-2H3
InChIKeyZTLPNWGMLVSXOO-UHFFFAOYSA-N
MW592.81 g/mol
LogP13.02
Rot. Bonds16

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

1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene (PubChem CID 67731907) has the molecular formula C39H48F4 and a molecular weight of 592.81 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
PubChem CID67731907
Molecular FormulaC39H48F4
Molecular Weight592.81 g/mol
Exact Mass592.37
IUPAC Name1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C39H48F4/c1-3-5-7-9-11-13-15-32-24-25-33(37(41)36(32)40)30-20-22-31(23-21-30)35-27-26-34(38(42)39(35)43)29-18-16-28(17-19-29)14-12-10-8-6-4-2/h18,20-28H,3-17,19H2,1-2H3
InChIKeyZTLPNWGMLVSXOO-UHFFFAOYSA-N
XLogP13.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene with MolForge

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Related Compounds

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-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-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene (CID 67731907) is 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The InChIKey is ZTLPNWGMLVSXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4/c1-3-5-7-9-11-13-15-32-24-25-33(37(41)36(32)40)30-20-22-31(23-21-30)35-27-26-34(38(42)39(35)43)29-18-16-28(17-19-29)14-12-10-8-6-4-2/h18,20-28H,3-17,19H2,1-2H3.
What are the key properties of 1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene has a molecular weight of 592.81 g/mol, XLogP of 13.02, 16 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-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene is sourced from PubChem (CID 67731907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).