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

C30H37F3O3 — CID 54207754

IUPAC(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C30H37F3O3/c1-2-3-4-20-5-9-22(10-6-20)23-11-7-21(8-12-23)19-35-25-15-13-24(14-16-25)30(34)36-26-17-27(31)29(33)28(32)18-26/h13-18,20-23H,2-12,19H2,1H3
InChIKeyPTSROMAXNDPILQ-UHFFFAOYSA-N
MW502.62 g/mol
LogP8.50
Rot. Bonds9

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

(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate (PubChem CID 54207754) has the molecular formula C30H37F3O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
PubChem CID54207754
Molecular FormulaC30H37F3O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCCCC1CCC(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C30H37F3O3/c1-2-3-4-20-5-9-22(10-6-20)23-11-7-21(8-12-23)19-35-25-15-13-24(14-16-25)30(34)36-26-17-27(31)29(33)28(32)18-26/h13-18,20-23H,2-12,19H2,1H3
InChIKeyPTSROMAXNDPILQ-UHFFFAOYSA-N
XLogP8.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 58.50
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-butylcyclohexyl)cyclohexyl]methoxy]benzoate with MolForge

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Related Compounds

(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54127263
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
1-[(4-butylcyclohexyl)methoxy]-4-fluorobenzene
CID 173416825
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate (CID 54207754) is (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate is CCCCC1CCC(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-butylcyclohexyl)cyclohexyl]methoxy]benzoate?
The InChIKey is PTSROMAXNDPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O3/c1-2-3-4-20-5-9-22(10-6-20)23-11-7-21(8-12-23)19-35-25-15-13-24(14-16-25)30(34)36-26-17-27(31)29(33)28(32)18-26/h13-18,20-23H,2-12,19H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate?
(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate has a molecular weight of 502.62 g/mol, XLogP of 8.50, 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-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate is sourced from PubChem (CID 54207754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).