[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate

C32H26F3NO3 — CID 127027850

IUPAC[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H26F3NO3/c1-3-8-21-14-16-29(37)26(18-21)27-19-22(9-4-2)15-17-30(27)39-31(38)25-12-5-6-13-28(25)36-24-11-7-10-23(20-24)32(33,34)35/h3-7,10-20,36-37H,1-2,8-9H2
InChIKeyOMBFIPUKSNKRAS-UHFFFAOYSA-N
MW529.56 g/mol
LogP8.50
Rot. Bonds9

About [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate

[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 127027850) has the molecular formula C32H26F3NO3 and a molecular weight of 529.56 g/mol. Its IUPAC name is [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID127027850
Molecular FormulaC32H26F3NO3
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Name[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H26F3NO3/c1-3-8-21-14-16-29(37)26(18-21)27-19-22(9-4-2)15-17-30(27)39-31(38)25-12-5-6-13-28(25)36-24-11-7-10-23(20-24)32(33,34)35/h3-7,10-20,36-37H,1-2,8-9H2
InChIKeyOMBFIPUKSNKRAS-UHFFFAOYSA-N
XLogP8.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 122184062
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 3-phenylprop-2-enoate
CID 155673364
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
N'-hydrazinyl-2-[3-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467925
2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 42642090

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate (CID 127027850) is [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate is C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is OMBFIPUKSNKRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO3/c1-3-8-21-14-16-29(37)26(18-21)27-19-22(9-4-2)15-17-30(27)39-31(38)25-12-5-6-13-28(25)36-24-11-7-10-23(20-24)32(33,34)35/h3-7,10-20,36-37H,1-2,8-9H2.
What are the key properties of [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 529.56 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 127027850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).