(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate

C29H34F4O3 — CID 20638170

IUPAC(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H34F4O3/c1-2-3-18-4-8-20(9-5-18)21-10-6-19(7-11-21)17-35-22-12-13-24(25(30)14-22)29(34)36-23-15-26(31)28(33)27(32)16-23/h12-16,18-21H,2-11,17H2,1H3
InChIKeyQHAFTMHCJGOVEM-UHFFFAOYSA-N
MW506.58 g/mol
LogP8.25
Rot. Bonds8

About (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate

(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate (PubChem CID 20638170) has the molecular formula C29H34F4O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate
PubChem CID20638170
Molecular FormulaC29H34F4O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H34F4O3/c1-2-3-18-4-8-20(9-5-18)21-10-6-19(7-11-21)17-35-22-12-13-24(25(30)14-22)29(34)36-23-15-26(31)28(33)27(32)16-23/h12-16,18-21H,2-11,17H2,1H3
InChIKeyQHAFTMHCJGOVEM-UHFFFAOYSA-N
XLogP8.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 58.25
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) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate (CID 20638170) is (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate is CCCC1CCC(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) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate?
The InChIKey is QHAFTMHCJGOVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4O3/c1-2-3-18-4-8-20(9-5-18)21-10-6-19(7-11-21)17-35-22-12-13-24(25(30)14-22)29(34)36-23-15-26(31)28(33)27(32)16-23/h12-16,18-21H,2-11,17H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate?
(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate has a molecular weight of 506.58 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzoate is sourced from PubChem (CID 20638170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).