1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene

C42H53F3 — CID 67738035

IUPAC1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C42H53F3/c1-3-5-7-8-9-10-12-36-25-28-39(42(45)41(36)44)35-23-19-33(20-24-35)37-26-27-38(40(43)29-37)34-21-17-32(18-22-34)31-15-13-30(14-16-31)11-6-4-2/h4,19-20,23-32,34H,2-3,5-18,21-22H2,1H3
InChIKeyYQMUJQZNGARRHC-UHFFFAOYSA-N
MW614.88 g/mol
LogP13.39
Rot. Bonds14

About 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene

1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene (PubChem CID 67738035) has the molecular formula C42H53F3 and a molecular weight of 614.88 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
PubChem CID67738035
Molecular FormulaC42H53F3
Molecular Weight614.88 g/mol
Exact Mass614.41
IUPAC Name1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C42H53F3/c1-3-5-7-8-9-10-12-36-25-28-39(42(45)41(36)44)35-23-19-33(20-24-35)37-26-27-38(40(43)29-37)34-21-17-32(18-22-34)31-15-13-30(14-16-31)11-6-4-2/h4,19-20,23-32,34H,2-3,5-18,21-22H2,1H3
InChIKeyYQMUJQZNGARRHC-UHFFFAOYSA-N
XLogP13.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene with MolForge

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Related Compounds

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The IUPAC name of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene (CID 67738035) is 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The canonical SMILES for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The InChIKey is YQMUJQZNGARRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F3/c1-3-5-7-8-9-10-12-36-25-28-39(42(45)41(36)44)35-23-19-33(20-24-35)37-26-27-38(40(43)29-37)34-21-17-32(18-22-34)31-15-13-30(14-16-31)11-6-4-2/h4,19-20,23-32,34H,2-3,5-18,21-22H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene has a molecular weight of 614.88 g/mol, XLogP of 13.39, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene is sourced from PubChem (CID 67738035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).