1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene

C26H36ClF3O — CID 139947269

IUPAC1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESC=CCCCC1CCC(CCC2CCC(c3ccc(Cl)c(F)c3OC(F)F)CC2)CC1
InChIInChI=1S/C26H36ClF3O/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-17-23(27)24(28)25(22)31-26(29)30/h2,16-21,26H,1,3-15H2
InChIKeyPSYQUYJBRMZOJW-UHFFFAOYSA-N
MW457.02 g/mol
LogP9.30
Rot. Bonds10

About 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene

1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 139947269) has the molecular formula C26H36ClF3O and a molecular weight of 457.02 g/mol. Its IUPAC name is 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID139947269
Molecular FormulaC26H36ClF3O
Molecular Weight457.02 g/mol
Exact Mass456.24
IUPAC Name1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESC=CCCCC1CCC(CCC2CCC(c3ccc(Cl)c(F)c3OC(F)F)CC2)CC1
InChIInChI=1S/C26H36ClF3O/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-17-23(27)24(28)25(22)31-26(29)30/h2,16-21,26H,1,3-15H2
InChIKeyPSYQUYJBRMZOJW-UHFFFAOYSA-N
XLogP9.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 139947221
2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene
CID 139947280
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
1-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propoxy]-2,3-difluoro-4-(4-pent-4-enylcyclohexyl)benzene
CID 157093204
1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175686321
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylheptyl)cyclohexyl]benzene
CID 121336050
6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
CID 134473121

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene (CID 139947269) is 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene is C=CCCCC1CCC(CCC2CCC(c3ccc(Cl)c(F)c3OC(F)F)CC2)CC1.
What is the InChIKey of 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is PSYQUYJBRMZOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClF3O/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-17-23(27)24(28)25(22)31-26(29)30/h2,16-21,26H,1,3-15H2.
What are the key properties of 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene?
1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 457.02 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(difluoromethoxy)-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 139947269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).