[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

C25H27F3N2O4 — CID 91586683

IUPAC[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESNc1ccc(CCOC(=O)C=Cc2ccc(C(=O)OC3CCC(C(F)(F)F)CC3)cc2)c(N)c1
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)19-7-10-21(11-8-19)34-24(32)18-4-1-16(2-5-18)3-12-23(31)33-14-13-17-6-9-20(29)15-22(17)30/h1-6,9,12,15,19,21H,7-8,10-11,13-14,29-30H2
InChIKeyKRQGLLKHELUXFM-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.93
Rot. Bonds7

About [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 91586683) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID91586683
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESNc1ccc(CCOC(=O)C=Cc2ccc(C(=O)OC3CCC(C(F)(F)F)CC3)cc2)c(N)c1
InChIInChI=1S/C25H27F3N2O4/c26-25(27,28)19-7-10-21(11-8-19)34-24(32)18-4-1-16(2-5-18)3-12-23(31)33-14-13-17-6-9-20(29)15-22(17)30/h1-6,9,12,15,19,21H,7-8,10-11,13-14,29-30H2
InChIKeyKRQGLLKHELUXFM-UHFFFAOYSA-N
XLogP4.93
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 68612868
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(4-but-3-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-pent-4-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 161387711
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(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-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
CID 90373399
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
2-(2,4-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577600

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (CID 91586683) is [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is Nc1ccc(CCOC(=O)C=Cc2ccc(C(=O)OC3CCC(C(F)(F)F)CC3)cc2)c(N)c1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is KRQGLLKHELUXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c26-25(27,28)19-7-10-21(11-8-19)34-24(32)18-4-1-16(2-5-18)3-12-23(31)33-14-13-17-6-9-20(29)15-22(17)30/h1-6,9,12,15,19,21H,7-8,10-11,13-14,29-30H2.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 476.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 91586683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).