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

C35H41F3 — CID 67731413

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H41F3/c1-3-5-6-7-8-9-11-29-20-23-32(35(38)34(29)37)28-18-16-26(17-19-28)30-21-22-31(33(36)24-30)27-14-12-25(10-4-2)13-15-27/h14,16-25H,3-13,15H2,1-2H3
InChIKeyUMEFQQDJRILKKC-UHFFFAOYSA-N
MW518.71 g/mol
LogP11.32
Rot. Bonds12

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

2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene (PubChem CID 67731413) has the molecular formula C35H41F3 and a molecular weight of 518.71 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
PubChem CID67731413
Molecular FormulaC35H41F3
Molecular Weight518.71 g/mol
Exact Mass518.32
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H41F3/c1-3-5-6-7-8-9-11-29-20-23-32(35(38)34(29)37)28-18-16-26(17-19-28)30-21-22-31(33(36)24-30)27-14-12-25(10-4-2)13-15-27/h14,16-25H,3-13,15H2,1-2H3
InChIKeyUMEFQQDJRILKKC-UHFFFAOYSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 511.32
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-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
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-[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
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-propylcyclohexen-1-yl)phenyl]phenyl]-4-pent-4-enylbenzene
CID 67731374
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
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene (CID 67731413) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
The InChIKey is UMEFQQDJRILKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3/c1-3-5-6-7-8-9-11-29-20-23-32(35(38)34(29)37)28-18-16-26(17-19-28)30-21-22-31(33(36)24-30)27-14-12-25(10-4-2)13-15-27/h14,16-25H,3-13,15H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene has a molecular weight of 518.71 g/mol, XLogP of 11.32, 12 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-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene is sourced from PubChem (CID 67731413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).