[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate

C29H32F4O2 — CID 89134831

IUPAC[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate
SMILESC/C=C/c1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C4CCC(C)CC4)CC3)cc2F)cc1F
InChIInChI=1S/C29H32F4O2/c1-3-4-23-24(30)15-22(16-25(23)31)35-29(34)28-26(32)13-21(14-27(28)33)20-11-9-19(10-12-20)18-7-5-17(2)6-8-18/h3-4,13-20H,5-12H2,1-2H3/b4-3+
InChIKeyMXVQPUFTWIORCV-ONEGZZNKSA-N
MW488.57 g/mol
LogP8.60
Rot. Bonds5

About [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate

[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate (PubChem CID 89134831) has the molecular formula C29H32F4O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate
PubChem CID89134831
Molecular FormulaC29H32F4O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate
SMILESC/C=C/c1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C4CCC(C)CC4)CC3)cc2F)cc1F
InChIInChI=1S/C29H32F4O2/c1-3-4-23-24(30)15-22(16-25(23)31)35-29(34)28-26(32)13-21(14-27(28)33)20-11-9-19(10-12-20)18-7-5-17(2)6-8-18/h3-4,13-20H,5-12H2,1-2H3/b4-3+
InChIKeyMXVQPUFTWIORCV-ONEGZZNKSA-N
XLogP8.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
CID 162555888
CID 20632264
CID 20632264
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 158330944
(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
CID 159912383
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate (CID 89134831) is [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate is C/C=C/c1c(F)cc(OC(=O)c2c(F)cc(C3CCC(C4CCC(C)CC4)CC3)cc2F)cc1F.
What is the InChIKey of [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is MXVQPUFTWIORCV-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H32F4O2/c1-3-4-23-24(30)15-22(16-25(23)31)35-29(34)28-26(32)13-21(14-27(28)33)20-11-9-19(10-12-20)18-7-5-17(2)6-8-18/h3-4,13-20H,5-12H2,1-2H3/b4-3+.
What are the key properties of [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate?
[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 488.57 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 89134831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).