1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene

C24H35ClF2 — CID 18656468

IUPAC1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCC1CCC(c2ccc(CC/C=C/Cl)c(F)c2F)CC1
InChIInChI=1S/C24H35ClF2/c1-2-3-4-5-6-7-10-19-12-14-20(15-13-19)22-17-16-21(11-8-9-18-25)23(26)24(22)27/h9,16-20H,2-8,10-15H2,1H3/b18-9+
InChIKeySEMPEGPROKKNPI-GIJQJNRQSA-N
MW396.99 g/mol
LogP8.67
Rot. Bonds11

About 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene

1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene (PubChem CID 18656468) has the molecular formula C24H35ClF2 and a molecular weight of 396.99 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
PubChem CID18656468
Molecular FormulaC24H35ClF2
Molecular Weight396.99 g/mol
Exact Mass396.24
IUPAC Name1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCC1CCC(c2ccc(CC/C=C/Cl)c(F)c2F)CC1
InChIInChI=1S/C24H35ClF2/c1-2-3-4-5-6-7-10-19-12-14-20(15-13-19)22-17-16-21(11-8-9-18-25)23(26)24(22)27/h9,16-20H,2-8,10-15H2,1H3/b18-9+
InChIKeySEMPEGPROKKNPI-GIJQJNRQSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.99
LogP ≤ 58.67
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-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene
CID 134358783
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene
CID 77417232
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
CID 134465173
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene?
The IUPAC name of 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene (CID 18656468) is 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene.
What is the SMILES notation for 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene?
The canonical SMILES for 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene is CCCCCCCCC1CCC(c2ccc(CC/C=C/Cl)c(F)c2F)CC1.
What is the InChIKey of 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene?
The InChIKey is SEMPEGPROKKNPI-GIJQJNRQSA-N. The full InChI is InChI=1S/C24H35ClF2/c1-2-3-4-5-6-7-10-19-12-14-20(15-13-19)22-17-16-21(11-8-9-18-25)23(26)24(22)27/h9,16-20H,2-8,10-15H2,1H3/b18-9+.
What are the key properties of 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene?
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene has a molecular weight of 396.99 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene is sourced from PubChem (CID 18656468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).