methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate

C29H29F3O3 — CID 67342305

IUPACmethyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(O[C@H](CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O3/c1-34-28(33)24-13-17-26(18-14-24)35-27(19-20-5-3-2-4-6-20)23-9-7-21(8-10-23)22-11-15-25(16-12-22)29(30,31)32/h7-18,20,27H,2-6,19H2,1H3/t27-/m1/s1
InChIKeyHIMAQRJNDNQBHX-HHHXNRCGSA-N
MW482.54 g/mol
LogP8.25
Rot. Bonds7

About methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate

methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate (PubChem CID 67342305) has the molecular formula C29H29F3O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate
PubChem CID67342305
Molecular FormulaC29H29F3O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Namemethyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(O[C@H](CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O3/c1-34-28(33)24-13-17-26(18-14-24)35-27(19-20-5-3-2-4-6-20)23-9-7-21(8-10-23)22-11-15-25(16-12-22)29(30,31)32/h7-18,20,27H,2-6,19H2,1H3/t27-/m1/s1
InChIKeyHIMAQRJNDNQBHX-HHHXNRCGSA-N
XLogP8.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate with MolForge

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Related Compounds

3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid
CID 11512346
(1S)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol
CID 67344023
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
4-[5-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128231
4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128357
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
4-[5,5,5-trifluoro-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128173
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
CID 70260779
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate?
The IUPAC name of methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate (CID 67342305) is methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate is COC(=O)c1ccc(O[C@H](CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate?
The InChIKey is HIMAQRJNDNQBHX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29F3O3/c1-34-28(33)24-13-17-26(18-14-24)35-27(19-20-5-3-2-4-6-20)23-9-7-21(8-10-23)22-11-15-25(16-12-22)29(30,31)32/h7-18,20,27H,2-6,19H2,1H3/t27-/m1/s1.
What are the key properties of methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate?
methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate has a molecular weight of 482.54 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate is sourced from PubChem (CID 67342305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).