1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene

C33H52ClF — CID 76606988

IUPAC1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene
SMILESCCCCCCCc1ccc(C=CCCC2CCC(C3CCC(CCCC)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C33H52ClF/c1-3-5-7-8-9-15-31-25-24-30(32(34)33(31)35)14-11-10-13-27-18-22-29(23-19-27)28-20-16-26(17-21-28)12-6-4-2/h11,14,24-29H,3-10,12-13,15-23H2,1-2H3
InChIKeyJNGVDIPXQKENKW-UHFFFAOYSA-N
MW503.23 g/mol
LogP11.59
Rot. Bonds14

About 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene

1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene (PubChem CID 76606988) has the molecular formula C33H52ClF and a molecular weight of 503.23 g/mol. Its IUPAC name is 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene.

Molecular Properties

Compound Name1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene
PubChem CID76606988
Molecular FormulaC33H52ClF
Molecular Weight503.23 g/mol
Exact Mass502.37
IUPAC Name1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene
SMILESCCCCCCCc1ccc(C=CCCC2CCC(C3CCC(CCCC)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C33H52ClF/c1-3-5-7-8-9-15-31-25-24-30(32(34)33(31)35)14-11-10-13-27-18-22-29(23-19-27)28-20-16-26(17-21-28)12-6-4-2/h11,14,24-29H,3-10,12-13,15-23H2,1-2H3
InChIKeyJNGVDIPXQKENKW-UHFFFAOYSA-N
XLogP11.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.23
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene with MolForge

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Related Compounds

1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
CID 89046620
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
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-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene
CID 67680831
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene?
The IUPAC name of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene (CID 76606988) is 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene.
What is the SMILES notation for 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene?
The canonical SMILES for 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene is CCCCCCCc1ccc(C=CCCC2CCC(C3CCC(CCCC)CC3)CC2)c(Cl)c1F.
What is the InChIKey of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene?
The InChIKey is JNGVDIPXQKENKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52ClF/c1-3-5-7-8-9-15-31-25-24-30(32(34)33(31)35)14-11-10-13-27-18-22-29(23-19-27)28-20-16-26(17-21-28)12-6-4-2/h11,14,24-29H,3-10,12-13,15-23H2,1-2H3.
What are the key properties of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene?
1-[4-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene has a molecular weight of 503.23 g/mol, XLogP of 11.59, 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-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene is sourced from PubChem (CID 76606988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).