ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate

C16H17ClF3NO4 — CID 59487400

IUPACethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NC(CC(=O)OC)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-15(23)9-13(16(18,19)20)21-12(8-14(22)24-2)10-4-6-11(17)7-5-10/h4-7,9,12,21H,3,8H2,1-2H3/b13-9+
InChIKeyAAPZAVSSOAYFEB-UKTHLTGXSA-N
MW379.76 g/mol
LogP3.54
Rot. Bonds7

About ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate (PubChem CID 59487400) has the molecular formula C16H17ClF3NO4 and a molecular weight of 379.76 g/mol. Its IUPAC name is ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate
PubChem CID59487400
Molecular FormulaC16H17ClF3NO4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC Nameethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NC(CC(=O)OC)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO4/c1-3-25-15(23)9-13(16(18,19)20)21-12(8-14(22)24-2)10-4-6-11(17)7-5-10/h4-7,9,12,21H,3,8H2,1-2H3/b13-9+
InChIKeyAAPZAVSSOAYFEB-UKTHLTGXSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate (CID 59487400) is ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/NC(CC(=O)OC)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate?
The InChIKey is AAPZAVSSOAYFEB-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17ClF3NO4/c1-3-25-15(23)9-13(16(18,19)20)21-12(8-14(22)24-2)10-4-6-11(17)7-5-10/h4-7,9,12,21H,3,8H2,1-2H3/b13-9+.
What are the key properties of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate has a molecular weight of 379.76 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 59487400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).