[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate

C35H34F6O2 — CID 101484130

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate
SMILESCC(C)C1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C35H34F6O2/c1-22(2)31-17-4-23(3)18-32(31)43-33(42)28-15-13-26(14-16-28)10-9-24-5-7-25(8-6-24)11-12-27-19-29(34(36,37)38)21-30(20-27)35(39,40)41/h5-16,19-23,31-32H,4,17-18H2,1-3H3/b10-9+,12-11+/t23-,31?,32-/m0/s1
InChIKeyVDRXVSIEXJOQNM-BOYMBUOQSA-N
MW600.64 g/mol
LogP10.68
Rot. Bonds7

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate (PubChem CID 101484130) has the molecular formula C35H34F6O2 and a molecular weight of 600.64 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate
PubChem CID101484130
Molecular FormulaC35H34F6O2
Molecular Weight600.64 g/mol
Exact Mass600.25
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate
SMILESCC(C)C1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C35H34F6O2/c1-22(2)31-17-4-23(3)18-32(31)43-33(42)28-15-13-26(14-16-28)10-9-24-5-7-25(8-6-24)11-12-27-19-29(34(36,37)38)21-30(20-27)35(39,40)41/h5-16,19-23,31-32H,4,17-18H2,1-3H3/b10-9+,12-11+/t23-,31?,32-/m0/s1
InChIKeyVDRXVSIEXJOQNM-BOYMBUOQSA-N
XLogP10.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate with MolForge

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
CID 22846707
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate (CID 101484130) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate is CC(C)C1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate?
The InChIKey is VDRXVSIEXJOQNM-BOYMBUOQSA-N. The full InChI is InChI=1S/C35H34F6O2/c1-22(2)31-17-4-23(3)18-32(31)43-33(42)28-15-13-26(14-16-28)10-9-24-5-7-25(8-6-24)11-12-27-19-29(34(36,37)38)21-30(20-27)35(39,40)41/h5-16,19-23,31-32H,4,17-18H2,1-3H3/b10-9+,12-11+/t23-,31?,32-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate has a molecular weight of 600.64 g/mol, XLogP of 10.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(E)-2-[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 101484130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).