(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate

C28H32F4O3 — CID 20638168

IUPAC(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
SMILESCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H32F4O3/c1-2-17-3-7-19(8-4-17)20-9-5-18(6-10-20)16-34-21-11-12-23(24(29)13-21)28(33)35-22-14-25(30)27(32)26(31)15-22/h11-15,17-20H,2-10,16H2,1H3
InChIKeyVGPQSRWLIUHDDO-UHFFFAOYSA-N
MW492.55 g/mol
LogP7.86
Rot. Bonds7

About (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate

(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate (PubChem CID 20638168) has the molecular formula C28H32F4O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
PubChem CID20638168
Molecular FormulaC28H32F4O3
Molecular Weight492.55 g/mol
Exact Mass492.23
IUPAC Name(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
SMILESCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H32F4O3/c1-2-17-3-7-19(8-4-17)20-9-5-18(6-10-20)16-34-21-11-12-23(24(29)13-21)28(33)35-22-14-25(30)27(32)26(31)15-22/h11-15,17-20H,2-10,16H2,1H3
InChIKeyVGPQSRWLIUHDDO-UHFFFAOYSA-N
XLogP7.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 57.86
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'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate (CID 20638168) is (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate is CCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The InChIKey is VGPQSRWLIUHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O3/c1-2-17-3-7-19(8-4-17)20-9-5-18(6-10-20)16-34-21-11-12-23(24(29)13-21)28(33)35-22-14-25(30)27(32)26(31)15-22/h11-15,17-20H,2-10,16H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate has a molecular weight of 492.55 g/mol, XLogP of 7.86, 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]-2-fluorobenzoate is sourced from PubChem (CID 20638168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).