ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate

C27H24F3NO3 — CID 166517425

IUPACethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(C(C)=O)cc1)C(F)(F)F
InChIInChI=1S/C27H24F3NO3/c1-3-34-24(33)18-26(27(28,29)30,23-16-14-20(15-17-23)19(2)32)31-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,3,18H2,1-2H3
InChIKeyGXULLYRMHYKQDA-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.14
Rot. Bonds8

About ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate

ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate (PubChem CID 166517425) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate
PubChem CID166517425
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Nameethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(C(C)=O)cc1)C(F)(F)F
InChIInChI=1S/C27H24F3NO3/c1-3-34-24(33)18-26(27(28,29)30,23-16-14-20(15-17-23)19(2)32)31-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,3,18H2,1-2H3
InChIKeyGXULLYRMHYKQDA-UHFFFAOYSA-N
XLogP6.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate (CID 166517425) is ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate is CCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(C(C)=O)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate?
The InChIKey is GXULLYRMHYKQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-3-34-24(33)18-26(27(28,29)30,23-16-14-20(15-17-23)19(2)32)31-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,3,18H2,1-2H3.
What are the key properties of ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate?
ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate has a molecular weight of 467.49 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetylphenyl)-3-(benzhydrylideneamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 166517425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).