(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate

C23H15F3N2O5 — CID 140539358

IUPAC(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/c1ccncc1)Nc1cc(Oc2ccccc2)ccc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C23H15F3N2O5/c24-23(25,26)22(31)33-21(30)18-8-7-17(32-16-4-2-1-3-5-16)14-19(18)28-20(29)9-6-15-10-12-27-13-11-15/h1-14H,(H,28,29)/b9-6+
InChIKeyXQNWLTSBFUTTCO-RMKNXTFCSA-N
MW456.38 g/mol
LogP4.77
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate

(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate (PubChem CID 140539358) has the molecular formula C23H15F3N2O5 and a molecular weight of 456.38 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate
PubChem CID140539358
Molecular FormulaC23H15F3N2O5
Molecular Weight456.38 g/mol
Exact Mass456.09
IUPAC Name(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate
SMILESO=C(/C=C/c1ccncc1)Nc1cc(Oc2ccccc2)ccc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C23H15F3N2O5/c24-23(25,26)22(31)33-21(30)18-8-7-17(32-16-4-2-1-3-5-16)14-19(18)28-20(29)9-6-15-10-12-27-13-11-15/h1-14H,(H,28,29)/b9-6+
InChIKeyXQNWLTSBFUTTCO-RMKNXTFCSA-N
XLogP4.77
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid
CID 67343527
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)prop-2-enamide
CID 76617235
N-[2-(3-tert-butylphenoxy)-3-pyridinyl]-3-phenylprop-2-enamide
CID 67026955
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
(E)-3-(4-fluorophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 844863
N-[4-phenoxy-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 166414376
(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966
(E)-N-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 166232262

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate (CID 140539358) is (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate is O=C(/C=C/c1ccncc1)Nc1cc(Oc2ccccc2)ccc1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate?
The InChIKey is XQNWLTSBFUTTCO-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H15F3N2O5/c24-23(25,26)22(31)33-21(30)18-8-7-17(32-16-4-2-1-3-5-16)14-19(18)28-20(29)9-6-15-10-12-27-13-11-15/h1-14H,(H,28,29)/b9-6+.
What are the key properties of (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate?
(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate has a molecular weight of 456.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 140539358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).