(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate

C28H33F3O3 — CID 54127263

IUPAC(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H33F3O3/c1-2-18-3-7-20(8-4-18)21-9-5-19(6-10-21)17-33-23-13-11-22(12-14-23)28(32)34-24-15-25(29)27(31)26(30)16-24/h11-16,18-21H,2-10,17H2,1H3
InChIKeyNRVWTQPNVJGJGY-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.72
Rot. Bonds7

About (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate

(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate (PubChem CID 54127263) has the molecular formula C28H33F3O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
PubChem CID54127263
Molecular FormulaC28H33F3O3
Molecular Weight474.56 g/mol
Exact Mass474.24
IUPAC Name(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H33F3O3/c1-2-18-3-7-20(8-4-18)21-9-5-19(6-10-21)17-33-23-13-11-22(12-14-23)28(32)34-24-15-25(29)27(31)26(30)16-24/h11-16,18-21H,2-10,17H2,1H3
InChIKeyNRVWTQPNVJGJGY-UHFFFAOYSA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate with MolForge

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Related Compounds

(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54207754
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-[(4-ethylcyclohexyl)methoxy]phenyl] 4-(2-acetyloxyethoxy)benzoate
CID 23516353
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
(4-hydroxyphenyl) 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 89467653
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867469
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate (CID 54127263) is (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate is CCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate?
The InChIKey is NRVWTQPNVJGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O3/c1-2-18-3-7-20(8-4-18)21-9-5-19(6-10-21)17-33-23-13-11-22(12-14-23)28(32)34-24-15-25(29)27(31)26(30)16-24/h11-16,18-21H,2-10,17H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate?
(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate has a molecular weight of 474.56 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate is sourced from PubChem (CID 54127263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).