2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane

C24H30ClFO — CID 89077035

IUPAC2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
SMILESC=CCCC1CCC(C2CC=C(c3ccc(C4CO4)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C24H30ClFO/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(22-15-27-22)23(25)24(20)26/h2,11,13-14,16-18,22H,1,3-10,12,15H2
InChIKeyIZEIVANKZICEFS-UHFFFAOYSA-N
MW388.95 g/mol
LogP7.51
Rot. Bonds6

About 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane

2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane (PubChem CID 89077035) has the molecular formula C24H30ClFO and a molecular weight of 388.95 g/mol. Its IUPAC name is 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
PubChem CID89077035
Molecular FormulaC24H30ClFO
Molecular Weight388.95 g/mol
Exact Mass388.20
IUPAC Name2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
SMILESC=CCCC1CCC(C2CC=C(c3ccc(C4CO4)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C24H30ClFO/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(22-15-27-22)23(25)24(20)26/h2,11,13-14,16-18,22H,1,3-10,12,15H2
InChIKeyIZEIVANKZICEFS-UHFFFAOYSA-N
XLogP7.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.95
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane with MolForge

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Related Compounds

2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde
CID 89203743
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
CID 59257319
2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 89077083
2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane
CID 89077070
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane
CID 70842884
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
1-ethenyl-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 22465782
2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane (CID 89077035) is 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane is C=CCCC1CCC(C2CC=C(c3ccc(C4CO4)c(Cl)c3F)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane?
The InChIKey is IZEIVANKZICEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFO/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(22-15-27-22)23(25)24(20)26/h2,11,13-14,16-18,22H,1,3-10,12,15H2.
What are the key properties of 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane?
2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane has a molecular weight of 388.95 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane is sourced from PubChem (CID 89077035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).