2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane

C26H38ClFO — CID 89046620

IUPAC2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
SMILESCCCCC1CCC(C2CCC(CCc3ccc(C4CO4)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C26H38ClFO/c1-2-3-4-18-5-10-20(11-6-18)21-12-7-19(8-13-21)9-14-22-15-16-23(24-17-29-24)25(27)26(22)28/h15-16,18-21,24H,2-14,17H2,1H3
InChIKeyQWLJTIQQDVDSSO-UHFFFAOYSA-N
MW421.04 g/mol
LogP8.29
Rot. Bonds8

About 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane

2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane (PubChem CID 89046620) has the molecular formula C26H38ClFO and a molecular weight of 421.04 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
PubChem CID89046620
Molecular FormulaC26H38ClFO
Molecular Weight421.04 g/mol
Exact Mass420.26
IUPAC Name2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane
SMILESCCCCC1CCC(C2CCC(CCc3ccc(C4CO4)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C26H38ClFO/c1-2-3-4-18-5-10-20(11-6-18)21-12-7-19(8-13-21)9-14-22-15-16-23(24-17-29-24)25(27)26(22)28/h15-16,18-21,24H,2-14,17H2,1H3
InChIKeyQWLJTIQQDVDSSO-UHFFFAOYSA-N
XLogP8.29
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.04
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-fluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]phenyl]oxirane
CID 89046722
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene
CID 139947280
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-[4-(4-butylcyclohexyl)cyclohexyl]but-1-enyl]-2-chloro-3-fluoro-4-heptylbenzene
CID 76606988
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane (CID 89046620) is 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane is CCCCC1CCC(C2CCC(CCc3ccc(C4CO4)c(Cl)c3F)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane?
The InChIKey is QWLJTIQQDVDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFO/c1-2-3-4-18-5-10-20(11-6-18)21-12-7-19(8-13-21)9-14-22-15-16-23(24-17-29-24)25(27)26(22)28/h15-16,18-21,24H,2-14,17H2,1H3.
What are the key properties of 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane?
2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane has a molecular weight of 421.04 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2-chloro-3-fluorophenyl]oxirane is sourced from PubChem (CID 89046620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).