5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane

C26H36ClFO — CID 70842884

IUPAC5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane
SMILESCCC1CCC(c2ccc(C3=CCC(C4CCC(C)OC4)CC3)c(F)c2Cl)CC1
InChIInChI=1S/C26H36ClFO/c1-3-18-5-8-20(9-6-18)23-14-15-24(26(28)25(23)27)21-12-10-19(11-13-21)22-7-4-17(2)29-16-22/h12,14-15,17-20,22H,3-11,13,16H2,1-2H3
InChIKeyLSFCNJBWWMMSAS-UHFFFAOYSA-N
MW419.02 g/mol
LogP8.16
Rot. Bonds4

About 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane

5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane (PubChem CID 70842884) has the molecular formula C26H36ClFO and a molecular weight of 419.02 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane
PubChem CID70842884
Molecular FormulaC26H36ClFO
Molecular Weight419.02 g/mol
Exact Mass418.24
IUPAC Name5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane
SMILESCCC1CCC(c2ccc(C3=CCC(C4CCC(C)OC4)CC3)c(F)c2Cl)CC1
InChIInChI=1S/C26H36ClFO/c1-3-18-5-8-20(9-6-18)23-14-15-24(26(28)25(23)27)21-12-10-19(11-13-21)22-7-4-17(2)29-16-22/h12,14-15,17-20,22H,3-11,13,16H2,1-2H3
InChIKeyLSFCNJBWWMMSAS-UHFFFAOYSA-N
XLogP8.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.02
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 89077083
2-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-chloro-3-fluorophenyl]oxirane
CID 89077035
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]acetaldehyde
CID 89203743
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388
CID 176956699
CID 176956699
2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88963853
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane?
The IUPAC name of 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane (CID 70842884) is 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane.
What is the SMILES notation for 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane?
The canonical SMILES for 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane is CCC1CCC(c2ccc(C3=CCC(C4CCC(C)OC4)CC3)c(F)c2Cl)CC1.
What is the InChIKey of 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane?
The InChIKey is LSFCNJBWWMMSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFO/c1-3-18-5-8-20(9-6-18)23-14-15-24(26(28)25(23)27)21-12-10-19(11-13-21)22-7-4-17(2)29-16-22/h12,14-15,17-20,22H,3-11,13,16H2,1-2H3.
What are the key properties of 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane?
5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane has a molecular weight of 419.02 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane is sourced from PubChem (CID 70842884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).