[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate

C30H37F3N2O5 — CID 90896056

IUPAC[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCC(COC(=O)C=Cc1ccc(C(=O)OC2CCC(OCC(F)(F)F)CC2)cc1)c1cc(N)cc(N)c1
InChIInChI=1S/C30H37F3N2O5/c1-2-3-4-22(23-15-24(34)17-25(35)16-23)18-38-28(36)14-7-20-5-8-21(9-6-20)29(37)40-27-12-10-26(11-13-27)39-19-30(31,32)33/h5-9,14-17,22,26-27H,2-4,10-13,18-19,34-35H2,1H3
InChIKeyXYHRIJJPUDTTPV-UHFFFAOYSA-N
MW562.63 g/mol
LogP6.43
Rot. Bonds12

About [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate

[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 90896056) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID90896056
Molecular FormulaC30H37F3N2O5
Molecular Weight562.63 g/mol
Exact Mass562.27
IUPAC Name[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCC(COC(=O)C=Cc1ccc(C(=O)OC2CCC(OCC(F)(F)F)CC2)cc1)c1cc(N)cc(N)c1
InChIInChI=1S/C30H37F3N2O5/c1-2-3-4-22(23-15-24(34)17-25(35)16-23)18-38-28(36)14-7-20-5-8-21(9-6-20)29(37)40-27-12-10-26(11-13-27)39-19-30(31,32)33/h5-9,14-17,22,26-27H,2-4,10-13,18-19,34-35H2,1H3
InChIKeyXYHRIJJPUDTTPV-UHFFFAOYSA-N
XLogP6.43
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 68613237
(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 90694792
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 91118983
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-butylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-propylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 158274137
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate (CID 90896056) is [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate is CCCCC(COC(=O)C=Cc1ccc(C(=O)OC2CCC(OCC(F)(F)F)CC2)cc1)c1cc(N)cc(N)c1.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is XYHRIJJPUDTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-2-3-4-22(23-15-24(34)17-25(35)16-23)18-38-28(36)14-7-20-5-8-21(9-6-20)29(37)40-27-12-10-26(11-13-27)39-19-30(31,32)33/h5-9,14-17,22,26-27H,2-4,10-13,18-19,34-35H2,1H3.
What are the key properties of [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate?
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 562.63 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 90896056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).