(3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate

C30H36F4O3 — CID 20638167

IUPAC(3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
SMILESCCCCC1(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C30H36F4O3/c1-2-3-13-30(14-5-4-6-15-30)21-9-7-20(8-10-21)19-36-22-11-12-24(25(31)16-22)29(35)37-23-17-26(32)28(34)27(33)18-23/h11-12,16-18,20-21H,2-10,13-15,19H2,1H3
InChIKeyQVKIEOCUFIFZKQ-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.79
Rot. Bonds9

About (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate

(3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate (PubChem CID 20638167) has the molecular formula C30H36F4O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
PubChem CID20638167
Molecular FormulaC30H36F4O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name(3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate
SMILESCCCCC1(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C30H36F4O3/c1-2-3-13-30(14-5-4-6-15-30)21-9-7-20(8-10-21)19-36-22-11-12-24(25(31)16-22)29(35)37-23-17-26(32)28(34)27(33)18-23/h11-12,16-18,20-21H,2-10,13-15,19H2,1H3
InChIKeyQVKIEOCUFIFZKQ-UHFFFAOYSA-N
XLogP8.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.79
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-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate (CID 20638167) is (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate is CCCCC1(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CCCCC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
The InChIKey is QVKIEOCUFIFZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O3/c1-2-3-13-30(14-5-4-6-15-30)21-9-7-20(8-10-21)19-36-22-11-12-24(25(31)16-22)29(35)37-23-17-26(32)28(34)27(33)18-23/h11-12,16-18,20-21H,2-10,13-15,19H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate?
(3,4,5-trifluorophenyl) 4-[[4-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate has a molecular weight of 520.61 g/mol, XLogP of 8.79, 9 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-(1-butylcyclohexyl)cyclohexyl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 20638167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).