1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene

C30H36ClF — CID 59257319

IUPAC1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
SMILESC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(CC)c(Cl)c4F)cc3)CC2)CC1
InChIInChI=1S/C30H36ClF/c1-3-5-6-21-7-9-23(10-8-21)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-20-19-22(4-2)29(31)30(28)32/h3,13,15-21,23-24H,1,4-12,14H2,2H3
InChIKeyADZMRZKLLZPFEH-UHFFFAOYSA-N
MW451.07 g/mol
LogP9.66
Rot. Bonds7

About 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene

1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene (PubChem CID 59257319) has the molecular formula C30H36ClF and a molecular weight of 451.07 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
PubChem CID59257319
Molecular FormulaC30H36ClF
Molecular Weight451.07 g/mol
Exact Mass450.25
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
SMILESC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(CC)c(Cl)c4F)cc3)CC2)CC1
InChIInChI=1S/C30H36ClF/c1-3-5-6-21-7-9-23(10-8-21)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-20-19-22(4-2)29(31)30(28)32/h3,13,15-21,23-24H,1,4-12,14H2,2H3
InChIKeyADZMRZKLLZPFEH-UHFFFAOYSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.07
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
CID 89077035
1-ethyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738525
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67739355
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
CID 77345707
3-chloro-1-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluoro-4-[(E)-pent-3-enyl]benzene
CID 89022910
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
CID 67739766
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene (CID 59257319) is 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene is C=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(CC)c(Cl)c4F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene?
The InChIKey is ADZMRZKLLZPFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF/c1-3-5-6-21-7-9-23(10-8-21)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-20-19-22(4-2)29(31)30(28)32/h3,13,15-21,23-24H,1,4-12,14H2,2H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene?
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene has a molecular weight of 451.07 g/mol, XLogP of 9.66, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene is sourced from PubChem (CID 59257319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).