ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate

C26H24F3NO2 — CID 10646722

IUPACethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(\N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H24F3NO2/c1-2-32-25(31)23(22-16-10-5-11-17-22)24(26(27,28)29)30(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17H,2,18-19H2,1H3/b24-23-
InChIKeyWIYAQRABNCGAJA-VHXPQNKSSA-N
MW439.48 g/mol
LogP6.23
Rot. Bonds8

About ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate

ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate (PubChem CID 10646722) has the molecular formula C26H24F3NO2 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate
PubChem CID10646722
Molecular FormulaC26H24F3NO2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Nameethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(\N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H24F3NO2/c1-2-32-25(31)23(22-16-10-5-11-17-22)24(26(27,28)29)30(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17H,2,18-19H2,1H3/b24-23-
InChIKeyWIYAQRABNCGAJA-VHXPQNKSSA-N
XLogP6.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 372864
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
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ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 44471657
[3-[Benzoyl(benzyl)amino]-2-fluoropropyl] benzoate
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Diethyl 2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
CID 138975612
diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
CID 138978054
ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
CID 139039432
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737
methyl 2-(benzylamino)-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-diene-1-carboxylate
CID 101547417
2-(2'-Ethoxyethyl)-4,5-diphenyl-2,3-dihydro-1,3-oxazin-6-one
CID 129858448
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate (CID 10646722) is ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate is CCOC(=O)/C(=C(\N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate?
The InChIKey is WIYAQRABNCGAJA-VHXPQNKSSA-N. The full InChI is InChI=1S/C26H24F3NO2/c1-2-32-25(31)23(22-16-10-5-11-17-22)24(26(27,28)29)30(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17H,2,18-19H2,1H3/b24-23-.
What are the key properties of ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate?
ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate has a molecular weight of 439.48 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate is sourced from PubChem (CID 10646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).