(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate

C31H38F4O3 — CID 20638169

IUPAC(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCCC(C)C1(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C31H38F4O3/c1-3-7-20(2)31(14-5-4-6-15-31)22-10-8-21(9-11-22)19-37-23-12-13-25(26(32)16-23)30(36)38-24-17-27(33)29(35)28(34)18-24/h12-13,16-18,20-22H,3-11,14-15,19H2,1-2H3
InChIKeyVYYFEIMDBKQRPR-UHFFFAOYSA-N
MW534.63 g/mol
LogP9.03
Rot. Bonds9

About (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate

(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate (PubChem CID 20638169) has the molecular formula C31H38F4O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate
PubChem CID20638169
Molecular FormulaC31H38F4O3
Molecular Weight534.63 g/mol
Exact Mass534.28
IUPAC Name(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate
SMILESCCCC(C)C1(C2CCC(COc3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C31H38F4O3/c1-3-7-20(2)31(14-5-4-6-15-31)22-10-8-21(9-11-22)19-37-23-12-13-25(26(32)16-23)30(36)38-24-17-27(33)29(35)28(34)18-24/h12-13,16-18,20-22H,3-11,14-15,19H2,1-2H3
InChIKeyVYYFEIMDBKQRPR-UHFFFAOYSA-N
XLogP9.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 59.03
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) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate (CID 20638169) is (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate is CCCC(C)C1(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) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate?
The InChIKey is VYYFEIMDBKQRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O3/c1-3-7-20(2)31(14-5-4-6-15-31)22-10-8-21(9-11-22)19-37-23-12-13-25(26(32)16-23)30(36)38-24-17-27(33)29(35)28(34)18-24/h12-13,16-18,20-22H,3-11,14-15,19H2,1-2H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate?
(3,4,5-trifluorophenyl) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate has a molecular weight of 534.63 g/mol, XLogP of 9.03, 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) 2-fluoro-4-[[4-(1-pentan-2-ylcyclohexyl)cyclohexyl]methoxy]benzoate is sourced from PubChem (CID 20638169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).